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Publications 2012

Book
(Editor) ; (Editor) ; (Editor) ; (Editor) ; (Editor) ; (Editor) ; (Editor)
From Computational Biophysics to Systems Biology (CBSB11) Celebrating Harold Scheragas 90th Birthday
Jülich : Forschungszentrum Jülich, Zentralbibliothek, Schriften des Forschungszentrums Jülich : IAS Series, 8, (2012) OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Local Fluctuations and Conformational Transitions in Proteins
Journal of chemical theory and computation 8(11), 4775 - 4785 (2012) [10.1021/ct300610y] BibTeX | EndNote: XML, Text | RIS

Journal Article
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HIV-1 Tat Binding to PCAF Bromodomain: Structural Determinants from Computational Methods
Biology 1(2), 277 - 296 (2012) [10.3390/biology1020277] special issue: "Structural and Molecular Biology of HIV"  GO OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Corrigendum to “Common Structural Traits across Pathogenic Mutants of the Human Prion Protein and Their Implications for Familial Prion Diseases” [J. Mol. Biol. 411 (2011) 700–712]
Journal of molecular biology 422(1), 157 - (2012) [10.1016/j.jmb.2012.06.007]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Salt effects on water/hydrophobic liquid interfaces: a molecular dynamics study
Journal of physics / Condensed matter 24(12), 124109 - (2012) [10.1088/0953-8984/24/12/124109]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Design of human granzyme B variants resistant to serpin B9
Proteins 80(11), 2514 - 2522 (2012) [10.1002/prot.24133]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes
PLoS one 7(10), e47332 (2012) [10.1371/journal.pone.0047332] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach
Journal of chemical theory and computation 8(8), 2912 - 2920 (2012) [10.1021/ct300167m]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations
The journal of physical chemistry / B 116(29), 8714 - 8721 (2012) [10.1021/jp301083h]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion
Proceedings of the National Academy of Sciences of the United States of America 109(25), 9744 - 9749 (2012) [10.1073/pnas.1121227109]  GO BibTeX | EndNote: XML, Text | RIS

Journal Article
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Insights on the acetylated NF-κB transcription factor complex with DNA from molecular dynamics simulations
Proteins 80(6), 1560 - 1568 (2012) [10.1002/prot.24047]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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On the active site of mononuclear B1 metallo β-lactamases: a computational study
Journal of computer aided molecular design 26(4), 425 - 435 (2012) [10.1007/s10822-012-9571-0]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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A small chemical library of 2-aminoimidazole derivatives as BACE-1 inhibitors: Structure-based design, synthesis, and biological evaluation
European journal of medicinal chemistry 48, 206 - 213 (2012) [10.1016/j.ejmech.2011.12.016]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA
Journal of chemical theory and computation 8(2), 688 - 694 (2012) [10.1021/ct2005769]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Journal Article
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Advanced Computational Methods in Molecular Medicine
Journal of biomedicine and biotechnology 2012, 1 - 2 (2012) [10.1155/2012/709085] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article
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A Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity
Journal of the American Society for Mass Spectrometry 23(11), 1903 - 1910 (2012) [10.1007/s13361-012-0449-0]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings
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Hybrid Car-Parrinello Molecular Dynamics / Molecular Mechanics Simulations: A Powerful Tool for the Investigation of Biological Systems
Hierarchical Methods for Dynamics in Complex Molecular Systems
IAS Winter School, Meeting locationJülich, Germany, 5 Mar 2012 - 9 Mar 20122012-03-052012-03-09
163 - 181 (2012) BibTeX | EndNote: XML, Text | RIS


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