Publications of IAS-5/INM-9 in 2016
Journal Article
The Molecular Basis for Dual Fatty Acid Amide Hydrolase (FAAH)/Cyclooxygenase (COX) Inhibition
ChemMedChem 11(12), 1252 - 1258 (2016) [10.1002/cmdc.201500507]
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Journal Article
Intramolecular hydrophobic interactions are critical mediators of STAT5 dimerization
Scientific reports 6, 35454 - (2016) [10.1038/srep35454]
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Contribution to a book
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 (2016) [10.1039/9781782626831-00294]
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Journal Article
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 (2016) [10.1073/pnas.1606791113]
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Journal Article
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 (2016) [10.1021/acs.jctc.6b00600]
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Journal Article
A Self-Activated Mechanism for Nucleic Acid Polymerization Catalyzed by DNA/RNA Polymerases
Journal of the American Chemical Society 138(44), 14592 - 14598 (2016) [10.1021/jacs.6b05475]
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Journal Article
Conformational ensemble of human α-synuclein physiological form predicted by molecular simulations
Physical chemistry, chemical physics 18(8), 5702 - 5706 (2016) [10.1039/C5CP04549E]
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Journal Article
Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
Chemical reviews 116(9), 5155 - 5187 (2016) [10.1021/acs.chemrev.5b00560]
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Journal Article
Role of Molecular Dynamics and Related Methods in Drug Discovery
Journal of medicinal chemistry 59(9), 4035 - 4061 (2016) [10.1021/acs.jmedchem.5b01684]
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Journal Article
Cooperative motion of a key positively charged residue and metal ions for DNA replication catalyzed by human DNA Polymerase-η
Nucleic acids symposium series 44(6), 2827 - 2836 (2016) [10.1093/nar/gkw128]
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Journal Article
Carnosine and Homocarnosine Degradation Mechanisms by the Human Carnosinase Enzyme CN1: Insights from Multiscale Simulations
Biochemistry 55(19), 2772 - 2784 (2016) [10.1021/acs.biochem.5b01263]
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Journal Article
Permeability Coefficients of Lipophilic Compounds Estimated by Computer Simulations
Journal of chemical theory and computation 12(8), 4093 - 4099 (2016) [10.1021/acs.jctc.5b01126]
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Journal Article
Engineered human angiogenin mutations in the placental ribonuclease inhibitor complex for anticancer therapy: Insights from enhanced sampling simulations
Protein science 25(8), 1451 - 1460 (2016) [10.1002/pro.2941]
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Journal Article
Ligand binding to anti-cancer target CD44 investigated by molecular simulations
Journal of molecular modeling 22(7), 165 (2016) [10.1007/s00894-016-3029-6]
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Journal Article
Variable-Temperature Tip-Enhanced Raman Spectroscopy of Single-Molecule Fluctuations and Dynamics
Nano letters 16(1), 479 - 487 (2016) [10.1021/acs.nanolett.5b04135]
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Contribution to a conference proceedings
Structural Predictions of Intrinsically Disordered Proteins with Computational Methods
NIC Symposium 2016
NIC Symposium 2016, JülichJülich, Germany, 11 Feb 2016 - 12 Feb 2016
Jülich : Forschungszentrum Jülich GmbH, Zentralbibliothek, NIC Series 48, 89-96 (2016)
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Journal Article
Conformational effects in protein electrospray-ionization mass spectrometry
Mass spectrometry reviews 35(1), 111 - 122 (2016) [10.1002/mas.21465]
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