Publikationen Computergestützte Biochemie

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Amyloid-β Peptide Interactions with Amphiphilic Surfactants: Electrostatic and Hydrophobic Effects
ACS chemical neuroscience 9(7), 1680 - 1692 () [10.1021/acschemneuro.8b00065]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Thermodynamic analysis of structural transitions during GNNQQNY aggregation
Proteins 81(7), 1141 - 1155 () [10.1002/prot.24263]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Early amyloid β-protein aggregation precedes conformational change
Chemical communications 50(40), 5373-5375 () [10.1039/c3cc48704k] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A Kinetic Approach to the Sequence–Aggregation Relationship in Disease-related Protein Assembly
The journal of physical chemistry <Washington, DC> / B 118(4), 1003 - 1011 () [10.1021/jp412648u]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Understanding Amyloid-β Oligomerization at the Molecular Level: The Role of the Fibril Surface
Chemistry - a European journal 22(26), 8768 - 8772 () [10.1002/chem.201601701]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Pathways of amyloid-β aggregation depend on oligomer shape
Journal of the American Chemical Society 140(1), 319–327 () [10.1021/jacs.7b10343]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Large-scale, dynamin-like motions of the human guanylate binding protein 1 revealed by multi-resolution simulations
PLoS Computational Biology 15(10), e1007193 - () [10.1371/journal.pcbi.1007193] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Extension of the FACTS Implicit Solvation Model to Membranes
Journal of chemical theory and computation 10(8), 3163 - 3176 () [10.1021/ct500084y]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Oligomer Formation of Toxic and Functional Amyloid Peptides Studied with Atomistic Simulations
The journal of physical chemistry <Washington, DC> / B 119(30), 9696 - 9705 () [10.1021/acs.jpcb.5b04822]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Advances in the Simulation of Protein Aggregation at the Atomistic Scale
The journal of physical chemistry <Washington, DC> / B 120(12), 2991 - 2999 () [10.1021/acs.jpcb.6b00059]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Comparison of force fields for Alzheimer's A β42: A case study for intrinsically disordered proteins
Protein science 26(2), 174 - 185 () [10.1002/pro.3064]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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On the Applicability of Force Fields To Study the Aggregation of Amyloidogenic Peptides Using Molecular Dynamics Simulations
Journal of chemical theory and computation 14(11), 6063 - 6075 () [10.1021/acs.jctc.8b00579]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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β-Turn mimetic synthetic peptides as amyloid-β aggregation inhibitors
Bioorganic chemistry 101, 104012 - () [10.1016/j.bioorg.2020.104012] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Discovery of all-D-peptide inhibitors of SARS CoV 2 3C-like protease
[10.26434/chemrxiv-2022-rjdzz] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Role of Oxidized Gly25, Gly29, and Gly33 Residues on the Interactions of Aβ 1–42 with Lipid Membranes
ACS chemical neuroscience 11(4), 535-548 () [10.1021/acschemneuro.9b00558] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Amyloid-β peptide dimers undergo a random coil to β-sheet transition in the aqueous phase but not at the neuronal membrane
Proceedings of the National Academy of Sciences of the United States of America 118(39), e2106210118 - () [10.1073/pnas.2106210118] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Disorder-to-order transition of the amyloid-β peptide upon lipid binding
Biophysical chemistry 280, 106700 - () [10.1016/j.bpc.2021.106700] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Chapter Five - Molecular simulations of IDPs: From ensemble generation to IDP interactions leading to disorder-to-order transitions
Progress in molecular biology and translational science 183, 135-185 () [10.1016/bs.pmbts.2021.06.003]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Protein structure prediction using global optimization by basin-hopping with NMR shift restraints
The journal of chemical physics 138(025102), 1-7 () [10.1063/1.4773406] OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Protein Structure Prediction: Assembly of Secondary Structure Elements by Basin-Hopping
ChemPhysChem 15(15), 3378–3390 () [10.1002/cphc.201402247]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Performance of Markov State Models and Transition Networks on Characterizing Amyloid Aggregation Pathways from MD Data
Journal of chemical theory and computation 16(12), 7825 - 7839 () [10.1021/acs.jctc.0c00727] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A combination of mutational and computational scanning guides the design of an artificial ligand-binding controlled lipase
Scientific reports 7, 42592 - () [10.1038/srep42592] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Does the inclusion of electronic polarisability lead to a better modelling of peptide aggregation?
RSC Advances 12(32), 20829 - 20837 () [10.1039/D2RA01478E] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural Dissection of the First Events Following Membrane Binding of the Islet Amyloid Polypeptide
Frontiers in molecular biosciences 9, 849979 () [10.3389/fmolb.2022.849979] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modelling Proteins: Conformational Sampling and Reconstruction of Folding Kinetics
Biochimica et biophysica acta / Proteins and proteomics 1814, 977 - 1000 () [10.1016/j.bbapap.2010.09.006] BibTeX | EndNote: XML, Text | RIS

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Structural features determining thermal adaptation of esterases
Protein engineering design and selection 29(2), 65-76 () [10.1093/protein/gzv061] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Solution structure of the autophagy-related protein LC3C reveals a polyproline II motif on a mobile tether with phosphorylation site
Scientific reports 9(1), 14167 () [10.1038/s41598-019-48155-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Enzyme Architecture: Modeling the Operation of a Hydrophobic Clamp in Catalysis by Triosephosphate Isomerase
Journal of the American Chemical Society 139(30), 10514–10525 () [10.1021/jacs.7b05576] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Evaluation of the coarse-grained OPEP force field for protein-protein docking
BMC Biophysics 9(1), 4 () [10.1186/s13628-016-0029-y] OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Symmetry-breaking transitions in the early steps of protein self-assembly
European biophysics journal 49(2), 175 - 191 () [10.1007/s00249-020-01424-1] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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One-Pot, Two-Step Hydroxylation of the Macrocyclic Diterpenoid β-Cembrenediol Catalyzed by P450 BM3 Mutants
ChemCatChem 8(24), 3755-3761 () [10.1002/cctc.201600973]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Biochemical and structural characterization of murine GBP7, a guanylate binding protein with an elongated C-terminal tail
Biochemical journal 476(21), 3161 - 3182 () [10.1042/BCJ20190364] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular Dynamics Simulations of Protein Aggregation: Protocols for Simulation Setup and Analysis with Markov State Models and Transition Networks
Computer Simulations of Aggregation of Proteins and Peptides / Li, Mai Suan (Editor) ; New York, NY : Springer US, 2022, Chapter 12 ; ISSN: 1064-3745=1940-6029 ; ISBN: 978-1-0716-1545-4=978-1-0716-1546-1 ; doi:10.1007/978-1-0716-1546-1 New York, NY : Springer US, Methods in Molecular Biology 2340, 235 - 279 () [10.1007/978-1-0716-1546-1_12] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Development and Application of a Nonbonded Cu $^{2+}$ Model That Includes the Jahn–Teller Effect
The journal of physical chemistry letters 6(13), 2657 - 2662 () [10.1021/acs.jpclett.5b01122] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Conformational Transitions of the Amyloid-β Peptide Upon Copper(II) Binding and pH Changes
Israel journal of chemistry 57(7-8), 771–784 () [10.1002/ijch.201600108] BibTeX | EndNote: XML, Text | RIS

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Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case
Journal of the American Chemical Society 140(46), 15889 - 15903 () [10.1021/jacs.8b09378] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Aβ under stress: the effects of acidosis, Cu 2+ -binding, and oxidation on amyloid β-peptide dimers
Chemical communications 54(56), 7766 - 7769 () [10.1039/C8CC02263A]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Computer simulations of protein–membrane systems
Progress in Molecular Biology and Translational Science Amsterdam [u.a.] : Elsevier 273-403 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS
Data in Brief 35, 106948 - () [10.1016/j.dib.2021.106948] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay
Bioorganic chemistry 111, 104862 - () [10.1016/j.bioorg.2021.104862]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Novel Inhibitors of the Main Protease of SARS-CoV-2 Identified via a Molecular Dynamics Simulation-Guided in Vitro Assay
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Conformational polymorphism in Atg8 family proteins
21st Annual Meeting of the German Crystallographic Society (DGK), DGK 2013, Heinrich-Heine-Universität DüsseldorfFreiberg, Heinrich-Heine-Universität Düsseldorf, Germany, 21 Mar 2013 - 21 Mar 20132013-03-212013-03-21   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Interaction of Bcl-2 with the autophagy-related GABAA receptor-associated protein (GABARAP): biophysical characterization and functional implications
The journal of biological chemistry 288, 37204-37215 () [10.1074/jbc.M113.528067]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Conformational Polymorphism in Autophagy-Related Protein GATE-16
Biochemistry 54(35), 5469 - 5479 () [10.1021/acs.biochem.5b00366]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Thermal adaptation of esterases through the evolution of loop regions
FEMS 6th Congress of European Microbiologists, MaastrichtMaastricht, Netherlands, 7 Jun 2015 - 11 Jun 20152015-06-072015-06-11 BibTeX | EndNote: XML, Text | RIS

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Integrated NMR, Fluorescence, and Molecular Dynamics Benchmark Study of Protein Mechanics and Hydrodynamics
The journal of physical chemistry <Washington, DC> / B B, Condensed matter, materials, surfaces, interfaces & biophysical 123(7), 1453 - 1480 () [10.1021/acs.jpcb.8b08903] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Editorial for the special issue “A Celebration of Women in Biophysical Chemistry”
Biophysical chemistry 292, 106929 - () [10.1016/j.bpc.2022.106929] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies
Chemical reviews 115(9), 3518 - 3563 () [10.1021/cr500638n]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Amyloid Oligomers: A Joint Experimental/Computational Perspective on Alzheimer’s Disease, Parkinson’s Disease, Type II Diabetes, and Amyotrophic Lateral Sclerosis
Chemical reviews 121(4), 2545 - 2647 () [10.1021/acs.chemrev.0c01122] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Multiscale MD simulations of wild‐type and sickle hemoglobin aggregation
Proteins 90(11), 1811 - 1824 () [10.1002/prot.26352] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Effects of an amyloid-inhibiting D-peptide on the conformation of Alzheimer's Abeta peptide.
Computer Simulation and Theory of Macromolecules 2011
Seminar, Hünfeld, DeutschlandHünfeld, Deutschland, 15 Apr 20112011-04-15
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Interactions of Alzheimer's Aß Peptide with the D-peptide D3 and Lipid Bilayers
Computer Simulation and Theory of Macromolecules 2010
Seminar, Hünfeld, DeutschlandHünfeld, Deutschland, 16 Apr 20102010-04-16
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Multiscale Modelling of Amyloid Aggregation
Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms
Seminar, Edinburgh, UKEdinburgh, UK, 30 Jun 20102010-06-30
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Molecular simulation studies on the prevention of amyloid aggregation of Alzheimer's A&#946; peptide by D-peptides
THE BRAIN: Young Researchers Transatlantic Academy
Seminar, Philadelphia, PA, USAPhiladelphia, PA, USA, 12 Jun 20112011-06-12
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Computational investigation of Abeta (A&#946;) peptide folding: Effect of pH and an amyloid inhibiting D-peptide on the structural propensities of A&#946;
Amyloid Fibrils, Prions and Precursors: Molecules for Targeted Intervention
Seminar, Halle (Saale), DeutschlandHalle (Saale), Deutschland, 25 Aug 20112011-08-25
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Computational study of Alzheimer's disease abeta peptide aggregation inhibition by a D-peptide.
Computer Simulation and Theory of Macromolecules 2011
Seminar, Hünfeld, DeutschlandHünfeld, Deutschland, 15 Apr 20112011-04-15
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Structures of the Amyloid β-Peptides Aβ1-40 and Aβ1-42 as Influenced by pH and a D-Peptide
The journal of physical chemistry <Washington, DC> / B 116(10), 3280-3291 () [10.1021/jp2076337] BibTeX | EndNote: XML, Text | RIS

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Amyloid Aggregation Inhibitory Mechanism of Arginine-rich D-peptides
Current medicinal chemistry 21, 1448-1457 ()  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22
Data in Brief 9, 642 - 647 () [10.1016/j.dib.2016.09.051] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Rational Drug Design of Peptide-Based Therapies for Sickle Cell Disease
Molecules 24(24), 4551 - () [10.3390/molecules24244551] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2
Molecules 25(14), 3193 - () [10.3390/molecules25143193] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modelling the Inhibition of Amyloid-β Aggregation causing Alzheimer's Disease using D-Peptides
57th Annual Meeting of the Biophysical-Society, PhiladelphiaPhiladelphia, USA, 2 Feb 2013 - 6 Feb 20132013-02-022013-02-06 New York, NY : Rockefeller Univ. Press () [10.1016/j.bpj.2012.11.2176] BibTeX | EndNote: XML, Text | RIS

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Coarse Grained Simulation of Amyloid Aggregation
Multiscale modelling of lipid bilayers under equilibrium and non-equilibrium conditions
Seminar, Lausanne, SwitzerlandLausanne, Switzerland, 27 Oct 20102010-10-27
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Protein Stability and Unfolding Following Glycine Radical Formation
Molecules 22(4), 655 () [10.3390/molecules22040655] special issue: "Biomolecular Simulations" OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Radical Formation Initiates Solvent-Dependent Unfolding and β-Sheet Formation in a Model Helical Peptide
The journal of physical chemistry <Washington, DC> / B 120(22), 4878 - 4889 () [10.1021/acs.jpcb.6b00174]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Physiologically-relevant levels of sphingomyelin, but not GM1, induces a β-sheet-rich structure in the amyloid-β(1-42) monomer
Biochimica et biophysica acta / Biomembranes Biomembranes [...] 1860(9), 1709 - 1720 () [10.1016/j.bbamem.2018.03.026]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Cholesterol Protects the Oxidized Lipid Bilayer from Water Injury: An All-Atom Molecular Dynamics Study
The journal of membrane biology 251(3), 521 - 534 () [10.1007/s00232-018-0028-9]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Effects of in vivo conditions on amyloid aggregation
Chemical Society reviews 48(14), 3946 - 3996 () [10.1039/C8CS00034D]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment
Chemical science 12(19), 6652 - 6669 () [10.1039/D0SC04657D] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Shuffling Active Site Sub-State Populations Impacts Catalytic Activity: The Case of Glucose Oxidase
ACS catalysis 7, 6188–6197 () [10.1021/acscatal.7b01575]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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How accurately do force fields represent protein side chain ensembles?
Proteins 86(9), 935 - 944 () [10.1002/prot.25525]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Simulation-Guided Design of Cytochrome P450 for Chemo- and Regioselective Macrocyclic Oxidation
Journal of chemical information and modeling 58(4), 848 - 858 () [10.1021/acs.jcim.8b00043]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase
ACS catalysis 12(15), 9790 - 9800 () [10.1021/acscatal.2c02275] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modelling transmembrane structures of Alzheimer's A1-42 peptide: Peptide insertion and A-membrane interactions
Amyloid Fibrils, Prions and Precursors: Molecules for Targeted Intervention
Seminar, Halle (Saale), DeutschlandHalle (Saale), Deutschland, 25 Aug 20112011-08-25
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Modelling transmembrane structures of Alzheimer's Aß1-42 peptide
Computer Simulation and Theory of Macromolecules 2011
Seminar, Hünfeld, DeutschlandHünfeld, Deutschland, 15 Apr 20112011-04-15
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Modelling transmembrane structures of Alzheimer's A1-42 peptide
THE BRAIN: Young Researchers Transatlantic Academy
Seminar, Philadelphia PA. USAPhiladelphia PA. USA, 12 Jun 20112011-06-12
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Modelling transmembrane structures of Alzheimer's A1-42 peptide
.
Seminar, Philadelphia, Drexel, Univ.Philadelphia, Drexel, Univ., 21 Jun 20112011-06-21
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Transmembrane structures for Alzheimer's Abt oligomers
Biophysical Society Meeting 2011
Seminar, Baltimore, USABaltimore, USA, 6 Mar 20112011-03-06
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Modellling the insertion of the Alzheimer's peptide into lipid bilayers and the resulting Abeta-membrane interactions
Membrane Proteins: Structure and Function
Seminar, Oxford,UKOxford,UK, 6 Apr 20112011-04-06
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Modelling transmembrane structures of Alzheimer's A1-42 peptide
Computer Simulation and Theory of Macromolecules 2011
Seminar, Hünfeld, DeutschlandHünfeld, Deutschland, 15 Apr 20112011-04-15
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How the amyloid-β peptide and membranes affect each other: An extensive simulation study
Biochimica et biophysica acta / Biomembranes 1828(2), 327 - 339 () [10.1016/j.bbamem.2012.09.001]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Membrane Permeation Induced by Aggregates of Human Islet Amyloid Polypeptides
Biophysical journal 105, 2323-2332 () [10.1016/j.bpj.2013.09.045]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Stability of Transmembrane Amyloid ß-Peptide and Membrane Integrity Tested by Molecular Modeling of Site-Specific Aß$_{42}$ Mutations
PLoS one 8(11), e78399 () [10.1371/journal.pone.0078399] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Different Force Fields Give Rise to Different Amyloid Aggregation Pathways in Molecular Dynamics Simulations
Journal of chemical information and modeling 60(12), 6462 - 6475 () [10.1021/acs.jcim.0c01063] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans
International journal of molecular sciences 22(21), 11529 - () [10.3390/ijms222111529] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The Effects of Different Glycosaminoglycans on the Structure and Aggregation of the Amyloid-β (16–22) Peptide
The journal of physical chemistry <Washington, DC> / B 125(21), 5511 - 5525 () [10.1021/acs.jpcb.1c00868]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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ATRANET – Automated generation of transition networks for the structural characterization of intrinsically disordered proteins
Methods 206, 18 - 26 () [10.1016/j.ymeth.2022.07.013]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Molecular Dynamics Simulations Reveal Key Roles of the Interleukin-6 Alpha Receptor in the Assembly of the Human Interleukin-6 Receptor Complex
The journal of physical chemistry letters 121, 8113-8122 () [10.1021/acs.jpcb.7b05732]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The autophagy-related protein GABARAP directly interacts with the anti-apoptotic regulator BcI-2
Gordon Research Conference: Autophagy in Stress, Development & Disease, Il CioccoIl Ciocco, Italy, 16 Mar 2014 - 21 Mar 20142014-03-162014-03-21 BibTeX | EndNote: XML, Text | RIS

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Structural Studies of Autophagy-Related Proteins
Autophagy / Ktistakis, Nicholas (Editor) Chapter 2 ; ISSN: 1064-3745=1940-6029 ; ISBN: 978-1-4939-8872-3=978-1-4939-8873-0 ; doi:10.1007/978-1-4939-8873-0 New York, NY : Springer New York, Methods in Molecular Biology 1880, 17 - 56 () [10.1007/978-1-4939-8873-0_2]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Markov models for the elucidation of allosteric regulation
Philosophical transactions of the Royal Society of London / B Biological sciences Series B 373(1749), 20170178 - () [10.1098/rstb.2017.0178]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Automated Markov state models for molecular dynamics simulations of aggregation and self-assembly
The journal of chemical physics 150(11), 115101 - () [10.1063/1.5083915] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular modeling, dynamics, and an insight into the structural inhibition of cofactor independent phosphoglycerate mutase isoform 1 from Wuchereria bancrofti using cheminformatics and mutational studies
Journal of biomolecular structure & dynamics 31(7), 765-778 () [10.1080/07391102.2012.709460] BibTeX | EndNote: XML, Text | RIS

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Interpolation Schemes for Peptide Rearrangements
The journal of chemical physics 132, 054101 () [10.1063/1.3273617] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Amyloid Aggregation
Besuch der "Computational Biomolecular Dynamics Group" von Bert de Groot, Max-Planck-Institut für Biophysikalische Chemie, Göttingen
Seminar, GöttingenGöttingen, 6 May 20092009-05-06
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Multiscale Modelling of Protein Aggregation
CECAM Workshop "Linking Systems Biology and Biomolecular Simulations
Seminar, Lausanne, SchweizLausanne, Schweiz, 16 Nov 20092009-11-16
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Transmembrane Structures for Alzheimer’s Aß1-42 Oligomers
Journal of the American Chemical Society 132, 13300 - 13312 () [10.1021/ja103725c] BibTeX | EndNote: XML, Text | RIS

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Telluride Science Workshop: Protein and Peptide Interactions in Cellular Environments
Transmembrane structures for Alzheimer's Aß1-42 oligomers
Seminar, Telluride, USATelluride, USA, 9 Jul 20102010-07-09
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Analysis of Molecular Dynamics Simulations
Autumn School "Biomolecular Structure and Function - Computational Approaches
Seminar, EssenEssen, 29 Nov 20102010-11-29
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Interactions of Alzheimer's Abeta-Peptide with Lipid Bilayers
ISQBP 2010 President´s meeting
Seminar, Cetraro, ItalyCetraro, Italy, 14 Jun 20102010-06-14
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Symmetrization of the AMBER and CHARMM force fields
Journal of computational chemistry 31(7), 1402-1409 () [10.1002/jcc.21425]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Characterizing the First Steps of Amyloid Formation for the ccβ Peptide
The journal of physical chemistry <Washington, DC> / B 112(32), 9998 - 10004 () [10.1021/jp801222x]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Thermodynamics and kinetics of aggregation for the GNNQQNY peptide.
Journal of the American Chemical Society 129(51), 16005 - 16014 () [10.1021/ja075346p]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book  ;  ;
Pathways and Rates for Structural Transformations of Peptides and Proteins. In Energy Flow in Proteins.
Proteins : energy, heat and signal flow Boca Raton : CRC Press/Taylor & Francis Group : 5, 315-340 ()   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Protein-Protein Interactions in Drug Discovery. Edited by Alexander Dömling.
Protein–Protein Interactions in Drug Discovery. Edited by Alexander Dömling. ChemBioChem 15(3), 472 - 473 () [10.1002/cbic.201300761]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Learning from simulations
OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Transition Metal Ion Interactions with Disordered Amyloid-β Peptides in the Pathogenesis of Alzheimer’s Disease: Insights from Computational Chemistry Studies
Journal of chemical information and modeling 59(5), 1782 - 1805 () [10.1021/acs.jcim.8b00983] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Amyloid aggregation simulations: challenges, advances and perspectives
Current opinion in structural biology 67, 145 - 152 () [10.1016/j.sbi.2020.10.019] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Energy Landscapes of Protein Aggregation and Conformation Switching in Intrinsically Disordered Proteins
Journal of molecular biology 433(20), 167182 - () [10.1016/j.jmb.2021.167182]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Molecular modeling of human alkaline sphingomyelinase
Bioinformation: discovery at the interface of physical and biological sciences 6, 78-82 () BibTeX | EndNote: XML, Text | RIS

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Schistosomiasis: Snail-vector control, molecular modelling and dynamic studies of bioactive N-acetylglycoside saponins from Tetrapleura tetraptera
Computational biology and chemistry 77, 363 - 372 () [10.1016/j.compbiolchem.2018.09.011]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Molecular dynamics studies for enhancing the anticancer drug efficacy: Toward designing a new carbon nanotube-based paclitaxel delivery system
Journal of molecular liquids 323, 114638 - () [10.1016/j.molliq.2020.114638]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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DNP-Enhanced MAS NMR: A Tool to Snapshot Conformational Ensembles of α -Synuclein in Different States
Biophysical journal 114(7), 1614 - 1623 () [10.1016/j.bpj.2018.02.011] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Classical calculation of transient absorption spectra monitoring ultrafast electron transfer processes
Journal of chemical theory and computation 2(6), 1605 - 1617 () [10.1021/ct6002127]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Classical description of the dynamics and time-resolved spectroscopy of nonadiabatic cis-trans photoisomerizations.
Chemical physics 329(1-3), 109 - 117 () [10.1016/j.chemphys.2006.07.047]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Multiscale Modelling of Protein Aggregation
Methods of Molecular Simulations 2009
Seminar, Heidelberg, DeutschlandHeidelberg, Deutschland, 7 Dec 20092009-12-07
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Structural and Dynamical Properties of Protein-Hydration Waters
From Computational Biophysics to Systems Biology (CBSB 2010)
Seminar, Traverse City, Michigan, USATraverse City, Michigan, USA, 5 Jun 20102010-06-05
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Implicit solvation in different dielectric environments with the generalized Born model FACTS
Computer Simulation and Theory of Macromolecules 2011
Seminar, Hünfeld, DeutschlandHünfeld, Deutschland, 15 Apr 20112011-04-15
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Implicit solvation in different dielectric environments with the generalized Born model FACTS
European Biophysics Conference
Seminar, Budapest, HungaryBudapest, Hungary, 23 Aug 20112011-08-23
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Structural insights from lipid-bilayer nanodiscs link α-Synuclein membrane-binding modes to amyloid fibril formation
Communications biology 1(1), 44 () [10.1038/s42003-018-0049-z] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Characterization of Mn(II) ion binding to the amyloid-ß peptide in Alzheimer’s disease
Journal of trace elements in medicine and biology 38, 183-193 () [10.1016/j.jtemb.2016.03.009]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Interaction of carbohydrate-binding modules with poly(ethylene terephthalate)
Applied microbiology and biotechnology 103(12), 4801 - 4812 () [10.1007/s00253-019-09760-9] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a book  ;  ;  ;
Investigating Structure and Dynamics of Atg8 Family Proteins
New York, NY [u.a.] : Elsevier, Methods in enzymology 587, 115–142 () [10.1016/bs.mie.2016.09.056]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Structure and Dynamics of Human Chemokine CCL16—Implications for Biological Activity
Biomolecules 12(11), 1588 - () [10.3390/biom12111588] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Amyloid-type Protein Aggregation and Prion-like Properties of Amyloids
Chemical reviews 121(13), 8285 - 8307 () [10.1021/acs.chemrev.1c00196] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Aβ42 pentamers/hexamers are the smallest detectable oligomers in solution
Scientific reports 7, 2493 () [10.1038/s41598-017-02370-3] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Large-scale simulations of Aß aggregation in membranes
Expanding the frontiers of molecular dynamics simulations in biology
Seminar, Barcelona, SpanienBarcelona, Spanien, 23 Nov 20092009-11-23
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Interference with Amyloid-β Nucleation by Transient Ligand Interaction
Molecules 24(11), 2129 - () [10.3390/molecules24112129] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Letzte Änderung: 17.06.2022