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Computational chemistry

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

Multiple Routes and Milestones in the Folding of HIV–1 Protease Monomer

Massimiliano Bonomi, Alessandro Barducci, Francesco L. Gervasio, Michele Parrinello

Insights on Glucocorticoid Receptor Activity Modulation through the Binding of Rigid Steroids

Diego M. Presman, Lautaro D. Alvarez, [ ... ], Adali Pecci

An Improved Strategy for Generating Forces in Steered Molecular Dynamics: The Mechanical Unfolding of Titin, e2lip3 and Ubiquitin

Bosco K. Ho, David A. Agard

SH3 Domain-Peptide Binding Energy Calculations Based on Structural Ensemble and Multiple Peptide Templates

Seungpyo Hong, Taesu Chung, Dongsup Kim

Molecular Modeling Study for Interaction between Bacillus subtilis Obg and Nucleotides

Yuno Lee, Woo Young Bang, [ ... ], Keun Woo Lee

Structural Basis for Certain Naturally Occurring Bioflavonoids to Function as Reducing Co-Substrates of Cyclooxygenase I and II

Pan Wang, Hyoung-Woo Bai, Bao Ting Zhu

Insights in 17β-HSD1 Enzyme Kinetics and Ligand Binding by Dynamic Motion Investigation

Matthias Negri, Maurizio Recanatini, Rolf W. Hartmann

A Didactic Model of Macromolecular Crowding Effects on Protein Folding

Douglas Tsao, Allen P. Minton, Nikolay V. Dokholyan

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