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Computational chemistry

A Network-Based Multi-Target Computational Estimation Scheme for Anticoagulant Activities of Compounds

Qian Li, Xudong Li, [ ... ], Xiaojie Xu

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

Ida E. Andersson, C. David Andersson, [ ... ], Anna Linusson

The Contribution of Coevolving Residues to the Stability of KDO8P Synthase

Sharon H. Ackerman, Domenico L. Gatti

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

Mika Ito, Jan Johansson, Roger Strömberg, Lennart Nilsson

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

Khanh K. Dao, Angel L. Pey, [ ... ], Aurora Martinez

Two TPX2-Dependent Switches Control the Activity of Aurora A

Xue Xu, Xia Wang, [ ... ], Yonghua Wang

Structural and Functional Similarities between Osmotin from Nicotiana Tabacum Seeds and Human Adiponectin

Marco Miele, Susan Costantini, Giovanni Colonna

The Substrate-Driven Transition to an Inward-Facing Conformation in the Functional Mechanism of the Dopamine Transporter

Jufang Shan, Jonathan A. Javitch, Lei Shi, Harel Weinstein

Acidic Extracellular pH Promotes Activation of Integrin α_vβ₃

Ranjani K. Paradise, Douglas A. Lauffenburger, Krystyn J. Van Vliet

Characterization of a Novel Interaction between Bcl-2 Members Diva and Harakiri

Lorenzo Sborgi, Susana Barrera-Vilarmau, Patricia Obregón, Eva de Alba

Order through Disorder: Hyper-Mobile C-Terminal Residues Stabilize the Folded State of a Helical Peptide. A Molecular Dynamics Study

Kalliopi K. Patapati, Nicholas M. Glykos

Visualization of Allostery in P-Selectin Lectin Domain Using MD Simulations

Shouqin Lü, Yan Zhang, Mian Long

Molecular Dynamics Simulation Studies of GLUT4: Substrate-Free and Substrate-Induced Dynamics and ATP-Mediated Glucose Transport Inhibition

Suma Mohan, Aswathy Sheena, Ninu Poulose, Gopalakrishnapillai Anilkumar

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