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Molecular dynamics

Mastering the Canonical Loop of Serine Protease Inhibitors: Enhancing Potency by Optimising the Internal Hydrogen Bond Network

Joakim E. Swedberg, Simon J. de Veer, Kei C. Sit, Cyril F. Reboul, Ashley M. Buckle, Jonathan M. Harris

published 27 Apr 2011

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Crystallographic and Molecular Dynamics Analysis of Loop Motions Unmasking the Peptidoglycan-Binding Site in Stator Protein MotB of Flagellar Motor

Cyril F. Reboul, Daniel A. Andrews, Musammat F. Nahar, Ashley M. Buckle, Anna Roujeinikova

published 20 Apr 2011

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An Allosteric Mechanism Inferred from Molecular Dynamics Simulations on Phospholamban Pentamer in Lipid Membranes

Peng Lian, Dong-Qing Wei, Jing-Fang Wang, Kuo-Chen Chou

published 15 Apr 2011

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Characterization of Structural Features Controlling the Receptiveness of Empty Class II MHC Molecules

Bernd Rupp, Sebastian Günther, Talat Makhmoor, Andreas Schlundt, Katharina Dickhaut, Shashank Gupta, Iqbal Choudhary, Karl-Heinz Wiesmüller, Günther Jung, Christian Freund, Kirsten Falk, Olaf Rötzschke, Ronald Kühne

published 14 Apr 2011

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Insights from Modeling the 3D Structure of New Delhi Metallo-β-Lactamse and Its Binding Interactions with Antibiotic Drugs

Jing-Fang Wang, Kuo-Chen Chou

published 11 Apr 2011

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Assignment of PolyProline II Conformation and Analysis of Sequence – Structure Relationship

Yohann Mansiaux, Agnel Praveen Joseph, Jean-Christophe Gelly, Alexandre G. de Brevern

published 31 Mar 2011

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Structural Asymmetry of Phosphodiesterase-9, Potential Protonation of a Glutamic Acid, and Role of the Invariant Glutamine

Jing Hou, Jie Xu, Ming Liu, Ruizhi Zhao, Hai-Bin Luo, Hengming Ke

published 31 Mar 2011

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Molecular Recognition of H3/H4 Histone Tails by the Tudor Domains of JMJD2A: A Comparative Molecular Dynamics Simulations Study

Musa Ozboyaci, Attila Gursoy, Burak Erman, Ozlem Keskin

published 25 Mar 2011

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Rational Design of T Cell Receptors with Enhanced Sensitivity for Antigen

Rajshekhar Alli, Ziwei M. Zhang, Phuong Nguyen, Jie J. Zheng, Terrence L. Geiger

published 23 Mar 2011

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Design of Glycopeptides Used to Investigate Class II MHC Binding and T-Cell Responses Associated with Autoimmune Arthritis

Ida E. Andersson, C. David Andersson, Tsvetelina Batsalova, Balik Dzhambazov, Rikard Holmdahl, Jan Kihlberg, Anna Linusson

published 15 Mar 2011

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The Contribution of Coevolving Residues to the Stability of KDO8P Synthase

Sharon H. Ackerman, Domenico L. Gatti

published 09 Mar 2011

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Unfolding of the Amyloid β-Peptide Central Helix: Mechanistic Insights from Molecular Dynamics Simulations

Mika Ito, Jan Johansson, Roger Strömberg, Lennart Nilsson

published 07 Mar 2011

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The Regulatory Subunit of PKA-I Remains Partially Structured and Undergoes β-Aggregation upon Thermal Denaturation

Khanh K. Dao, Angel L. Pey, Anja Underhaug Gjerde, Knut Teigen, In-Ja L. Byeon, Stein O. Døskeland, Angela M. Gronenborn, Aurora Martinez

published 04 Mar 2011

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