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Publications 2016

Journal Article
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Conformational effects in protein electrospray-ionization mass spectrometry
Mass spectrometry reviews 35(1), 111 - 122 (2016) [10.1002/mas.21465]  GO BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings
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Structural Predictions of Intrinsically Disordered Proteins with Computational Methods
NIC Symposium 2016
NIC Symposium 2016, Meeting locationJülich, Germany, 11 Feb 2016 - 12 Feb 20162016-02-112016-02-12
Jülich : Forschungszentrum Jülich GmbH, Zentralbibliothek, NIC Series, 48, 89-96 (2016) OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Variable-Temperature Tip-Enhanced Raman Spectroscopy of Single-Molecule Fluctuations and Dynamics
Nano letters 16(1), 479 - 487 (2016) [10.1021/acs.nanolett.5b04135]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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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]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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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]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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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]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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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]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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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]  GO OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
(Corresponding author) ; ; ; (Corresponding author)
Role of Molecular Dynamics and Related Methods in Drug Discovery
Journal of medicinal chemistry 59(9), 4035 - 4061 (2016) [10.1021/acs.jmedchem.5b01684]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
Chemical reviews 116(9), 5155 - 5187 (2016) [10.1021/acs.chemrev.5b00560]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Conformational ensemble of human α-synuclein physiological form predicted by molecular simulations
Physical chemistry, chemical physics 18(8), 5702 - 5706 (2016) [10.1039/C5CP04549E]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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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]  GO OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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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 (2016) [10.1021/acs.jctc.6b00600]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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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 (2016) [10.1073/pnas.1606791113]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Contribution to a book
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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 (2016) [10.1039/9781782626831-00294]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Intramolecular hydrophobic interactions are critical mediators of STAT5 dimerization
Scientific reports 6, 35454 - (2016) [10.1038/srep35454] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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The Molecular Basis for Dual Fatty Acid Amide Hydrolase (FAAH)/Cyclooxygenase (COX) Inhibition
ChemMedChem 11(12), 1252 - 1258 (2016) [10.1002/cmdc.201500507]  GO OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS


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