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Biochemical simulations

Energetic Frustrations in Protein Folding at Residue Resolution: A Homologous Simulation Study of Im9 Proteins

Yunxiang Sun, Dengming Ming

β-Hairpin-Mediated Formation of Structurally Distinct Multimers of Neurotoxic Prion Peptides

Andrew C. Gill

Structural Effects of Methionine Oxidation on Isolated Subdomains of Human Fibrin D and αC Regions

Patrick R. Burney, Nathan White, Jim Pfaendtner

Molecular Dynamics Simulation of the Allosteric Regulation of eIF4A Protein from the Open to Closed State, Induced by ATP and RNA Substrates

Hongqing Meng, Chaoqun Li, Yan Wang, Guangju Chen

Binding Mode Analyses and Pharmacophore Model Development for Stilbene Derivatives as a Novel and Competitive Class of α-Glucosidase Inhibitors

Yuno Lee, Songmi Kim, [ ... ], Keun Woo Lee

The ‘Densitometric Image Analysis Software’ and Its Application to Determine Stepwise Equilibrium Constants from Electrophoretic Mobility Shift Assays

Liesbeth van Oeffelen, Eveline Peeters, Phu Nguyen Le Minh, Daniël Charlier

Non-Equilibrium Dynamics Contribute to Ion Selectivity in the KcsA Channel

Van Ngo, Darko Stefanovski, Stephan Haas, Robert A. Farley

Computational Estimates of Membrane Flow and Tension Gradient in Motile Cells

Ben Fogelson, Alex Mogilner

A Simple Lattice Model That Captures Protein Folding, Aggregation and Amyloid Formation

Sanne Abeln, Michele Vendruscolo, Christopher M. Dobson, Daan Frenkel

Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics

Anders S. Christensen, Troels E. Linnet, [ ... ], Jan H. Jensen

Combining Machine Learning Systems and Multiple Docking Simulation Packages to Improve Docking Prediction Reliability for Network Pharmacology

Kun-Yi Hsin, Samik Ghosh, Hiroaki Kitano

Ligand Recognition by the TPR Domain of the Import Factor Toc64 from Arabidopsis thaliana

Rashmi Panigrahi, Abdussalam Adina-Zada, James Whelan, Alice Vrielink

Exploration of Virtual Candidates for Human HMG-CoA Reductase Inhibitors Using Pharmacophore Modeling and Molecular Dynamics Simulations

Minky Son, Ayoung Baek, [ ... ], Keun Woo Lee

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