Publications of IAS-5/INM-9

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Kinetic and structural details of urease inactivation by thiuram disulphides
Journal of inorganic biochemistry 250, 112398 - () [10.1016/j.jinorgbio.2023.112398]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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EphrinA5 regulates cell motility by modulating Snhg15/DNA triplex-dependent targeting of DNMT1 to the Ncam1 promoter
Epigenetics & chromatin 16(1), 42 () [10.1186/s13072-023-00516-4] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail
Journal of chemical information and modeling 63(22), 7124 - 7132 () [10.1021/acs.jcim.3c01363] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Free energies at QM accuracy from force fields via multimap targeted estimation
Proceedings of the National Academy of Sciences of the United States of America 120(40), e2304308120 () [10.1073/pnas.23043081] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar
The journal of chemical physics 159(1), 014801 () [10.1063/5.0156343] Embargoed OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Structural Space of the Duffy Antigen/Receptor for Chemokines’ Intrinsically Disordered Ectodomain 1 Explored by Temperature Replica-Exchange Molecular Dynamics Simulations
International journal of molecular sciences 24(17), 13280 - () [10.3390/ijms241713280] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR
International journal of molecular sciences 24(17), 13127 - () [10.3390/ijms241713127] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Fluoride permeation mechanism of the Fluc channel in liposomes revealed by solid-state NMR
Science advances 9(34), eadg9709 () [10.1126/sciadv.adg9709] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology
Chemical science 14(32), 8651-8661 () [10.1039/D3SC02352D] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
Journal of chemical information and modeling 63(12), 3647 - 3658 () [10.1021/acs.jcim.3c00557] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design
Physical chemistry, chemical physics 25(20), 13819 - 13824 () [10.1039/D3CP01388J] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Machine Learning-Based Modeling of Olfactory Receptors in Their Inactive State: Human OR51E2 as a Case Study
Journal of chemical information and modeling 63(10), 2911 - 2917 () [10.1021/acs.jcim.3c00380] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Impact of Phosphorylation on alpha-Synuclein Structural Determinants
bioRxiv beta () [10.1101/2023.03.10.531864] OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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SPEADI: Accelerated Analysis of IDP-Ion Interactions from MD-Trajectories
Biology 12(4), 581 - () [10.3390/biology12040581] special issue: "Intrinsically Disordered Proteins Interactions with Their Molecular Environment at the Crossroad between Theory and Experiments" OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster
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Quasi-two-dimensional protein dispersions:From monolayers with competing interactions to a protein-membrane-cytosol model of neuronal signal transduction
Vortrag im Seminar Statistische Physik weicher Materie und biologischer Systeme, TU BerlinBerlin, TU Berlin, Germany, 17 Mar 2023 - 17 Mar 20232023-03-172023-03-17 BibTeX | EndNote: XML, Text | RIS

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Substrate-Assisted Mechanism for the Degradation of N -Glycans by a Gut Bacterial Mannoside Phosphorylase
ACS catalysis 13, 4283 - 4289 () [10.1021/acscatal.3c00451] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
Journal of chemical information and modeling 63(5), 1406 - 1412 () [10.1021/acs.jcim.2c01620] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel
Journal of chemical information and modeling 63(4), 1293 - 1300 () [10.1021/acs.jcim.2c01494] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Neprilysin-dependent neuropeptide Y cleavage in the liver promotes fibrosis by blocking NPY-receptor 1
Cell reports 42(2), 112059 () [10.1016/j.celrep.2023.112059] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular determinants of acrylamide neurotoxicity through covalent docking
Frontiers in pharmacology 14, 1125871 () [10.3389/fphar.2023.1125871] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Graphs of protein-water hydrogen bond networks to dissect structural movies of ion-transfer microbial rhodopsins
Frontiers in Chemistry 10, 1075648 () [10.3389/fchem.2022.1075648] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET
Journal of chemical information and modeling 63(2), 643 - 654 () [10.1021/acs.jcim.2c01280] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain
Wiley interdisciplinary reviews / Computational Molecular Science 13(1), e1623 () [10.1002/wcms.1623] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein
The journal of physical chemistry <Washington, DC> / B 126(20), 3632 - 3639 () [10.1021/acs.jpcb.1c10954] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structure-Based Screening Reveals a Ligand That Stabilizes the [2Fe-2S] Clusters of Human mitoNEET and Reduces Ovarian Cancer Cell Proliferation
The journal of physical chemistry <Washington, DC> / B 126(46), 9559 - 9565 () [10.1021/acs.jpcb.2c05728] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Algorithm to catalogue topologies of dynamic lipid hydrogen-bond networks
Biochimica et biophysica acta / Biomembranes 1864(4), 183859 - () [10.1016/j.bbamem.2022.183859] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Graphs of Hydrogen-Bond Networks to Dissect Protein Conformational Dynamics
The journal of physical chemistry <Washington, DC> / B 126(22), 3973 - 3984 () [10.1021/acs.jpcb.2c00200] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Conserved hydrogen-bond motifs of membrane transporters and receptors
Biochimica et biophysica acta / Biomembranes 1864(6), 183896 - () [10.1016/j.bbamem.2022.183896] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mechanisms of long-distance allosteric couplings in proton-binding membrane transporters
Advances in protein chemistry and structural biology 128, 199-238 () [10.1016/bs.apcsb.2021.09.002]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Structural Foundations of Potassium Selectivity in Channelrhodopsins
mBio 13(6), e03039-22 () [10.1128/mbio.03039-22] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Preproteins couple the intrinsic dynamics of SecA to its ATPase cycle to translocate via a catch and release mechanism
Cell reports 38(6), 110346 - () [10.1016/j.celrep.2022.110346] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study
The journal of physical chemistry letters 13, 12004 - 12010 () [10.1021/acs.jpclett.2c03100] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular Origin of the Unusual Proton/Fluoride Stoichiometry of CLC-Type Fluoride Transporters
NIC Symposium 2022 Proceedings
NIC Symposium, JülichJülich, Germany, 29 Sep 2022 - 30 Sep 20222022-09-292022-09-30
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 51 450, 189-198 ()   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Topological origin of the protein folding transition
Physical review / E 106(5), 054134 () [10.1103/PhysRevE.106.054134] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quasi-two-dimensional clustering of proteins with competitive interactions: Phase diagram and structural properties
NIC Symposium 2022, JülichJülich, Germany, 29 Sep 2022 - 30 Sep 20222022-09-292022-09-30 BibTeX | EndNote: XML, Text | RIS

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Mesoscale hydrodynamic modeling of G-protein coupled receptors diffusion
GPCR CECAM Workshop: Understanding function of G-Protein Coupled Receptors by atomistic and multiscale simulations, LuganoLugano, Switzerland, 12 Sep 2022 - 14 Sep 20222022-09-122022-09-14 BibTeX | EndNote: XML, Text | RIS

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An efficient multiparticle collision dynamics approach to membrane protein diffusion
36th European Colloid & Interface Society Conference, ChaniaChania, Greece, 4 Sep 2022 - 9 Sep 20222022-09-042022-09-09 BibTeX | EndNote: XML, Text | RIS

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Non-Gaussian diffusion in quasi-two-dimensional SALR dispersions
IBI-4 Group Seminar, GermanyGermany, 25 Oct 20222022-10-25 BibTeX | EndNote: XML, Text | RIS

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Aromaticity at position 39 in α‐synuclein: A modulator of amyloid fibril assembly and membrane‐bound conformations
Protein science 31(7), e4360 () [10.1002/pro.4360] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Unveiling the G4-PAMAM capacity to bind and protect Ang-(1-7) bioactive peptide by molecular dynamics simulations
Journal of computer aided molecular design 36(9), 653 - 675 () [10.1007/s10822-022-00470-5] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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18F-Labelled probes for non-invasive assessment of the IDH genotype in glioma patients
60. Jahrestagung der Deutschen Gesellschaft für Nuklearmedizin, LeipzigLeipzig, Germany, 27 Apr 2022 - 30 Apr 20222022-04-272022-04-30 [10.1055/s-0042-1746026] BibTeX | EndNote: XML, Text | RIS

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α-Synuclein phosphorylation at serine 129 occurs after initial protein deposition and inhibits seeded fibril formation and toxicity
Proceedings of the National Academy of Sciences of the United States of America 119(15), e2109617119 () [10.1073/pnas.2109617119] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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On the derivation of a Nonlinear Generalized Langevin Equation
Journal of physics communications 6(1), 015002 - () [10.1088/2399-6528/ac438d] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC
Journal of chemical theory and computation 18(1), 13 - 24 () [10.1021/acs.jctc.1c00878] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Hydrogen-bond networks for proton couplings in G-Protein coupled receptors
Frontiers in physics 10, 963716 () [10.3389/fphy.2022.963716] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Interplay between local protein interactions and water bridging of a proton antenna carboxylate cluster
Biochimica et biophysica acta / Biomembranes 1864(12), 184052 () [10.1016/j.bbamem.2022.184052] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Innovative Non-PrP-Targeted Drug Strategy Designed to Enhance Prion Clearance
Journal of medicinal chemistry 65(13), 8998 - 9010 () [10.1021/acs.jmedchem.2c00205] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling
Journal of molecular modeling 28(10), 305 () [10.1007/s00894-022-05231-7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective
Frontiers in molecular biosciences 9, 899805 () [10.3389/fmolb.2022.899805] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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OLHA (N-oleoylhistamine) modulates activity of mouse brain histaminergic neurons
Neuropharmacology 215, 109167 () [10.1016/j.neuropharm.2022.109167] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The geometric theory of phase transitions
Journal of physics / A 55(27), 27LT01 - () [10.1088/1751-8121/ac717d] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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An efficient multiparticle collision dynamics (MPC) approach to immiscible binary fluids: Hydrodynamics and application to membrane protein diffusion
RSCPoster Twitter Conference, OnlineOnline, UK, 1 Mar 2022 - 2 Mar 20222022-03-012022-03-02   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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An efficient multiparticle collision dynamics approach (MPC) to immiscible binary fluids: Hydrodynamics and application to membrane protein diffusion
SoftComp Annual Meeting 2022, SalernoSalerno, Italy, 17 May 2022 - 19 May 20222022-05-172022-05-19 BibTeX | EndNote: XML, Text | RIS

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An efficient multiparticle collision dynamics approach to immiscible binary fluids: Hydrodynamics and application to membrane protein diffusion
APS March Meeting 2022, Chicago/OnlineChicago/Online, Germany, 14 Mar 2022 - 18 Mar 20222022-03-142022-03-18   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters
Communications biology 5(1), 437 () [10.1038/s42003-022-03393-x] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution
Frontiers in cell and developmental biology 10, 886568 () [10.3389/fcell.2022.886568] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Sodium channels and local anesthetics – old friends with new perspectives
Frontiers in pharmacology 13, 837088 () [10.3389/fphar.2022.837088] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death
Computational and structural biotechnology journal 20, 443 - 458 () [10.1016/j.csbj.2021.12.029] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structure-function relationships of the disease-linked A218T oxytocin receptor variant
Molecular psychiatry 27, 907–917 () [10.1038/s41380-021-01241-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs
International journal of molecular sciences 22(24), 13353 - () [10.3390/ijms222413353] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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C-Graphs Tool with Graphical User Interface to Dissect Conserved Hydrogen-Bond Networks: Applications to Visual Rhodopsins
Journal of chemical information and modeling 61(11), 5692 - 5707 () [10.1021/acs.jcim.1c00827]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Nintedanib targets KIT D816V neoplastic cells derived from induced pluripotent stem cells of systemic mastocytosis
Blood 137(15), 2070 - 2084 () [10.1182/blood.2019004509] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A unified resource and configurable model of the synapse proteome and its role in disease
Scientific reports 11(1), 9967 () [10.1038/s41598-021-88945-7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Ligand based conformational space studies of the μ-opioid receptor
Biochimica et biophysica acta / General subjects 1865(3), 129838 - () [10.1016/j.bbagen.2020.129838] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A Mechanistic Model of NMDA and AMPA Receptor-Mediated Synaptic Transmission in Individual Hippocampal CA3-CA1 Synapses: A Computational Multiscale Approach
International journal of molecular sciences 22(4), 1536 - () [10.3390/ijms22041536] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Physica / A 562, 125325 - () [10.1016/j.physa.2020.125325] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen
ACS pharmacology & translational science 4(3), 1096 - 1110 () [10.1021/acsptsci.0c00216] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Evaluation of 3‐ and 4‐Phenoxybenzamides as Selective Inhibitors of the Mono‐ADP‐Ribosyltransferase PARP10
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CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs
Journal of chemical information and modeling 61(8), 3964 - 3977 () [10.1021/acs.jcim.1c00667] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Design, Synthesis, and In Silico Multitarget Pharmacological Simulations of Acid Bioisosteres with a Validated In Vivo Antihyperglycemic Effect
Molecules 26(4), 799 - () [10.3390/molecules26040799] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Topology and Phase Transitions: A First Analytical Step towards the Definition of Sufficient Conditions
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Hamiltonian chaos and differential geometry of configuration space–time
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Molecules 26(11), 3384 - () [10.3390/molecules26113384] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modelling Ion-Residue Interaction in Implicit Solvation for Intrinsically Disordered Proteins
INM & IBI Retreat 2021, RWTH AachenJülich, RWTH Aachen, Germany, 5 Oct 2021 - 6 Oct 20212021-10-052021-10-06   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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11th LIQUID MATTER CONFERENCE 2020/2021, Prague/OnlinePrague/Online, Czech Republic, 19 Jul 2021 - 23 Jul 20212021-07-192021-07-23 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Photopharmacology of Ion Channels through the Light of the Computational Microscope
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International journal of molecular sciences 22(21), 11779 - () [10.3390/ijms222111779] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Spinocerebellar ataxia type 14: Refining clinico-genetic diagnosis in a rare adult-onset disorder
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Robust Principal Component Analysis‐based Prediction of Protein‐Protein Interaction Hot spots ( RBHS )
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Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP1
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Cell 180(6), 1178 - 1197.e20 () [10.1016/j.cell.2020.02.044] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma
Journal of molecular modeling 26(8), 222 () [10.1007/s00894-020-04470-w]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations
Molecules 25(24), 5934 - () [10.3390/molecules25245934] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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All-Atom Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of Its Partner CYP450s
The journal of physical chemistry letters 11(4), 1189 - 1193 () [10.1021/acs.jpclett.9b03798] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Frontiers in molecular biosciences 7, 45 () [10.3389/fmolb.2020.00045] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Photocontrol of Endogenous Glycine Receptors In Vivo
Cell chemical biology 27(11), 1425 - 1433.e7 () [10.1016/j.chembiol.2020.08.005] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Nintedanib Targets KIT D816V Neoplastic Cells Derived from Induced Pluripotent Stem cells of Systemic Mastocytosis
[10.1101/2020.05.06.080150] OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Chiral Analogues of PFI-1 as BET Inhibitors and Their Functional Role in Myeloid Malignancies
ACS medicinal chemistry letters 11(10), 1928–1934 () [10.1021/acsmedchemlett.9b00625] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study
Molecules 25(18), 4299 - () [10.3390/molecules25184299] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes
Frontiers in molecular biosciences 7, 576689 () [10.3389/fmolb.2020.576689] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Spinocerebellar ataxia type 14: refining clinico-genetic diagnosis in a rare adult-onset disorder
Annals of Clinical and Translational Neurology () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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S14- A computational view on coffee perception: modeling and simulations of chemosensory receptors
XXIXth Annual Meeting of the European Chemoreception Research Organization, ECRO 2019, TriesteTrieste, Italy, 11 Sep 2019 - 14 Sep 20192019-09-112019-09-14   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Biomolecular Simulation: A Perspective from High Performance Computing
Israel journal of chemistry 60(7), 694 - 704 () [10.1002/ijch.202000022]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Accuracy of Molecular Simulation-Based Predictions of k off Values: A Metadynamics Study
The journal of physical chemistry letters 11(15), 6373 - 6381 () [10.1021/acs.jpclett.0c00999] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations
Annual review of food science and technology 11(1), 365-387 () [10.1146/annurev-food-032519-051640]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The balancing act of NEET proteins: Iron, ROS, calcium and metabolism
Biochimica et biophysica acta / Molecular cell research Molecular cell research 1867(11), 118805 - () [10.1016/j.bbamcr.2020.118805] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular Basis of CLC Antiporter Inhibition by Fluoride
Journal of the American Chemical Society 142(16), 7254 - 7258 () [10.1021/jacs.9b13588] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives
European journal of medicinal chemistry 196, 112295 () [10.1016/j.ejmech.2020.112295] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-based Hybrid Molecular Mechanics/Coarse-Grained Approach
Journal of chemical information and modeling 60(10), 5103–5116 () [10.1021/acs.jcim.0c00661] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly
International journal of molecular sciences 21(14), 5061 - () [10.3390/ijms21145061] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Challenges in RNA Regulation in Huntington's Disease: Insights from Computational Studies
Israel journal of chemistry 60(7), 681-693 () [10.1002/ijch.202000021] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Coevolutionary Data-based Interaction Networks Approach Highlighting Key Residues across Protein Families: the Case of the G-protein Coupled Receptors
Computational and structural biotechnology journal 18, 1153-1159 () [10.1016/j.csbj.2020.05.003] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960
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Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960
Scientific reports 10(1), 3037 () [10.1038/s41598-020-59289-5] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Post-Translational Regulation of CYP450s Metabolism As Revealed by All-Atoms Simulations of the Aromatase Enzyme
Journal of chemical information and modeling 59(6), 2930 - 2940 () [10.1021/acs.jcim.9b00157]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
Journal of chemical theory and computation 15(10), 5601 - 5613 () [10.1021/acs.jctc.9b00424]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals
PLoS Computational Biology 15(10), e1007382 - () [10.1371/journal.pcbi.1007382] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Investigating targets for neuropharmacological intervention by molecular dynamics simulations
Biochemical Society transactions 47(3), 909 - 918 () [10.1042/BST20190048] BibTeX | EndNote: XML, Text | RIS

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RhoA regulates translation of the Nogo-A decoy SPARC in white matter-invading glioblastomas
Acta neuropathologica 138(2), 275 - 293 () [10.1007/s00401-019-02021-z] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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High-throughput screening discovers antifibrotic properties of haloperidol by hindering myofibroblast activation
JCI insight 4(8), e123987 () [10.1172/jci.insight.123987] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics
The journal of physical chemistry letters 10(12), 3495 - 3499 () [10.1021/acs.jpclett.9b01183] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations
Journal of chemical theory and computation 15(5), 3354 - 3361 () [10.1021/acs.jctc.9b00118] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16(8), 670 - 673 () [10.1038/s41592-019-0506-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A photoswitchable GABA receptor channel blocker
British journal of pharmacology 176(15), 2661-2677 () [10.1111/bph.14689] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
Journal of chemical theory and computation 15(6), 3810 - 3823 () [10.1021/acs.jctc.9b00093] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Dual binding mode of “bitter sugars” to their human bitter taste receptor target
Scientific reports 9(1), 8437 () [10.1038/s41598-019-44805-z] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Characterization of cancer-associated IDH2 mutations that differ in tumorigenicity, chemosensitivity and 2-hydroxyglutarate production
OncoTarget 10(28), 2675-2692 () [10.18632/oncotarget.26848] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations
Frontiers in molecular biosciences 6, 29 () [10.3389/fmolb.2019.00029] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Multiscale simulations on human Frizzled and Taste2 GPCRs
Current opinion in structural biology 55, 8-16 () [10.1016/j.sbi.2019.02.009] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Orthosteric and benzodiazepine cavities of the α 1 β 2 γ 2 GABA A receptor: insights from experimentally validated in silico methods
Journal of biomolecular structure & dynamics 37(6), 1597 - 1615 () [10.1080/07391102.2018.1462733]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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GABA A receptor family: overview on structural characterization
Future medicinal chemistry 11(3), 229 - 245 () [10.4155/fmc-2018-0336]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor–Ligand Complexes
Journal of chemical theory and computation 15(3), 2101–2109 () [10.1021/acs.jctc.9b00040] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions
International journal of molecular sciences 20(1), 18 () [10.3390/ijms20010018] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Binding of Zn(II) to Tropomyosin Receptor Kinase A in Complex with Its Cognate Nerve Growth Factor: Insights from Molecular Simulation and in Vitro Essays
ACS chemical neuroscience 9(5), 1095 - 1103 () [10.1021/acschemneuro.7b00470]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Allosteric sodium binding cavity in GPR3: a novel player in modulation of Aβ production
Scientific reports 8(1), 11102 () [10.1038/s41598-018-29475-7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Exact value for the average optimal cost of the bipartite traveling salesman and two-factor problems in two dimensions
Physical review / E 98(3), 030101 () [10.1103/PhysRevE.98.030101] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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BPSL1626: Reverse and Structural Vaccinology Reveal a Novel Candidate for Vaccine Design Against Burkholderia pseudomallei
Antibodies 7(3), 26 - () [10.3390/antib7030026] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Effect of in vivo post-translational modifications of the HMGB1 protein upon binding to platinated DNA: a molecular simulation study
Nucleic acids symposium series 46(22), 11687 - 11697 () [10.1093/nar/gky1082] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study
PLoS Computational Biology 14(12), e1006642 - () [10.1371/journal.pcbi.1006642] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The Conorfamide RPRFa Stabilizes the Open Conformation of Acid-Sensing Ion Channel 3 via the Nonproton Ligand–Sensing Domain
Molecular pharmacology 94(4), 1114 - 1124 () [10.1124/mol.118.112375]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Assessment of Intracellular Auto-Modification Levels of ARTD10 Using Mono-ADP-Ribose-Specific Macrodomains 2 and 3 of Murine Artd8
ADP-ribosylation and NAD+ Utilizing Enzymes / Chang, Paul (Editor) ; New York, NY : Springer New York, 2018, Chapter 4 ; ISSN: 1064-3745=1940-6029 ; ISBN: 978-1-4939-8587-6=978-1-4939-8588-3 ; doi:10.1007/978-1-4939-8588-3 New York, NY : Springer New York, Methods in Molecular Biology 1813, 41 - 63 () [10.1007/978-1-4939-8588-3_4] BibTeX | EndNote: XML, Text | RIS

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Reducing Mutant Huntingtin Protein Expression in Living Cells by a Newly Identified RNA CAG Binder
ACS chemical neuroscience 9(6), 1399 - 1408 () [10.1021/acschemneuro.8b00027] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Nucleolar-nucleoplasmic shuttling of TARG1 and its control by DNA damage-induced poly-ADP-ribosylation and by nucleolar transcription
Scientific reports 8(1), 6748 () [10.1038/s41598-018-25137-w] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Vibrational Energy in Proteins Correlates with Topology
The journal of physical chemistry letters 9(22), 6393 - 6398 () [10.1021/acs.jpclett.8b02380] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study
Molecules 23(10), 2616 - () [10.3390/molecules23102616] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural Prediction of the Dimeric Form of the Mammalian Translocator Membrane Protein TSPO: A Key Target for Brain Diagnostics
International journal of molecular sciences 19(9), 2588 - () [10.3390/ijms19092588] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Predicting ligand binding poses for low-resolution membrane protein models: Perspectives from multiscale simulations
Biochemical and biophysical research communications 498(2), 366 - 374 () [10.1016/j.bbrc.2018.01.160] special issue: "Multiscale Modeling" Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion
PLoS one 13(2), e0193454 - () [10.1371/journal.pone.0193454] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A Strategically Located Arg/Lys Residue Promotes Correct Base Paring During Nucleic Acid Biosynthesis in Polymerases
Journal of the American Chemical Society 140(9), 3312 - 3321 () [10.1021/jacs.7b12446]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Novel Bacterial Topoisomerase Inhibitors Exploit Asp83 and the Intrinsic Flexibility of the DNA Gyrase Binding Site
International journal of molecular sciences 19(2), 453 - () [10.3390/ijms19020453] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The unique fold and lability of the [2Fe-2S] clusters of NEET proteins mediate their key functions in health and disease
Journal of biological inorganic chemistry 23(4), 599-612 () [10.1007/s00775-018-1538-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Second-Shell Basic Residues Expand the Two-Metal-Ion Architecture of DNA and RNA Processing Enzymes
Structure 26, 40-50 () [10.1016/j.str.2017.11.008] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Pharmacophore Hybridization To Discover Novel Topoisomerase II Poisons with Promising Antiproliferative Activity
Journal of medicinal chemistry 61(3), 1375-1379 () [10.1021/acs.jmedchem.7b01388] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Diminazene Is a Slow Pore Blocker of Acid-Sensing Ion Channel 1a (ASIC1a)
Molecular pharmacology 92(6), 665 - 675 () [10.1124/mol.117.110064]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Chapter 12. Molecular Modelling and Simulations Applied to Challenging Drug Discovery Targets
Computational Tools for Chemical Biology / Martín-Santamaría, Sonsoles (Editor) ; Cambridge : Royal Society of Chemistry, 2017, ; ISBN: ; doi:10.1039/9781788010139 Cambridge : Royal Society of Chemistry 317 - 348 () [10.1039/9781788010139-00317]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Recent advances in dynamic docking for drug discovery
Wiley interdisciplinary reviews / Computational Molecular Science 7(6), e1320 - () [10.1002/wcms.1320] BibTeX | EndNote: XML, Text | RIS

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Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis
ACS central science 3(9), 949 - 960 () [10.1021/acscentsci.7b00211] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Novel xanthone-polyamine conjugates as catalytic inhibitors of human topoisomerase IIα
Bioorganic & medicinal chemistry letters 27(20), 4687 - 4693 () [10.1016/j.bmcl.2017.09.011]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release
The journal of physical chemistry <Washington, DC> / B 121(47), 10648–10656 () [10.1021/acs.jpcb.7b10584] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme
Journal of chemical theory and computation 13(11), 5647–5657 () [10.1021/acs.jctc.7b00508] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural Modeling of Human Prion Protein's Point Mutations
Prion Protein / Rossetti, Giulia ; : Elsevier, 2017, ; ISSN: 18771173 ; ISBN: 9780128112267 ; doi:10.1016/bs.pmbts.2017.07.001 Amsterdam [u.a.] : Elsevier, Progress in Molecular Biology and Translational Science 150, 105 - 122 () [10.1016/bs.pmbts.2017.07.001] BibTeX | EndNote: XML, Text | RIS

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Agonist Binding to Chemosensory Receptors: A Systematic Bioinformatics Analysis
Frontiers in molecular biosciences 4, 63 () [10.3389/fmolb.2017.00063] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Pharmacophore Identification and Scaffold Exploration to Discover Novel, Potent, and Chemically Stable Inhibitors of Acid Ceramidase in Melanoma Cells
Journal of medicinal chemistry 60(13), 5800 - 5815 () [10.1021/acs.jmedchem.7b00472] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Nanoparticle-Based Receptors Mimic Protein-Ligand Recognition
Chem 3(1), 92 - 109 () [10.1016/j.chempr.2017.05.016] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Multi-scale simulations of membrane proteins: The case of bitter taste receptors
Journal of science 2(1), 15 - 21 () [10.1016/j.jsamd.2017.03.001] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Meshing molecular surfaces based on analytical implicit representation
Journal of molecular graphics and modelling 71, 200 - 210 () [10.1016/j.jmgm.2016.11.008]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations
Journal of chemical theory and computation 13(1), 180 - 190 () [10.1021/acs.jctc.6b00981] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Lid domain plasticity and lipid flexibility modulate enzyme specificity in human monoacylglycerol lipase
Biochimica et biophysica acta / Molecular and cell biology of lipids 1862(5), 441 - 451 () [10.1016/j.bbalip.2017.01.002]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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A covalent PIN1 inhibitor selectively targets cancer cells by a dual mechanism of action
Nature Communications 8, 15772 - () [10.1038/ncomms15772] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Origin of proton affinity to membrane/water interfaces
Scientific reports 7(1), 4553 () [10.1038/s41598-017-04675-9] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Hypomorphic mutations in POLR3A are a frequent cause of sporadic and recessive spastic ataxia.
Brain 140(6), 1561 - 1578 () [10.1093/brain/awx095]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The conserved macrodomains of the non-structural proteins of Chikungunya virus and other pathogenic positive strand RNA viruses function as mono-ADP-ribosylhydrolases
Scientific reports 7, 41746 - () [10.1038/srep41746] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Copper(II) and the pathological H50Q α-synuclein mutant: Environment meets genetics
Communicative & integrative biology 10(1), e1270484 - () [10.1080/19420889.2016.1270484] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Sulfoximines as ATR inhibitors: Analogs of VE-821
Bioorganic & medicinal chemistry letters 27(12), 2659 - 2662 () [10.1016/j.bmcl.2017.04.026]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations
Journal of the American Chemical Society 139(13), 4780 - 4788 () [10.1021/jacs.6b12950]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Structural heterogeneity of the $μ$-opioid receptor’s conformational ensemble in the apo state
Scientific reports 7, 45761 () [10.1038/srep45761] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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DNA like-charge attraction and overcharging by divalent counterions in the presence of divalent co-ions
Journal of biological physics 13(2), 185-195 () [10.1007/s10867-017-9443-x]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation
Biomedicines 5(1), 9 () [10.3390/biomedicines5010009] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Proton Dynamics in Protein Mass Spectrometry
The journal of physical chemistry letters 8(6), 1105 - 1112 () [10.1021/acs.jpclett.7b00127]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Structural prediction of the interaction of the tumor suppressor p27$^{KIP1}$ with cyclin A/CDK2 identifies a novel catalytically relevant determinant
BMC bioinformatics 18(1), 15 () [10.1186/s12859-016-1411-0] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Unifying view of mechanical and functional hotspots across class A GPCRs
PLoS Computational Biology 13(2), e1005381 - () [10.1371/journal.pcbi.1005381] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The Molecular Basis for Dual Fatty Acid Amide Hydrolase (FAAH)/Cyclooxygenase (COX) Inhibition
ChemMedChem 11(12), 1252 - 1258 () [10.1002/cmdc.201500507] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Intramolecular hydrophobic interactions are critical mediators of STAT5 dimerization
Scientific reports 6, 35454 - () [10.1038/srep35454] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Chapter 9. First Principles Methods in Biology: From Continuum Models to Hybrid Ab initio Quantum Mechanics/Molecular Mechanics
Simulating Enzyme Reactivity / Tunon, Inaki (Editor) ; Cambridge : Royal Society of Chemistry, 2016, ; ISBN: ; doi:10.1039/9781782626831 Cambridge : Royal Society of Chemistry 294-339 () [10.1039/9781782626831-00294]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Environmental and genetic factors support the dissociation between α-synuclein aggregation and toxicity
Proceedings of the National Academy of Sciences of the United States of America 113(42), E6506 - E6515 () [10.1073/pnas.1606791113]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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HRD Motif as the Central Hub of the Signaling Network for Activation Loop Autophosphorylation in Abl Kinase
Journal of chemical theory and computation 12(11), 5563 - 5574 () [10.1021/acs.jctc.6b00600]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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