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Biochemical simulations

Effects of Dimethyl Sulfoxide in Cholesterol-Containing Lipid Membranes: A Comparative Study of Experiments In Silico and with Cells

Marie-Amélie de Ménorval, Lluis M. Mir, M. Laura Fernández, Ramon Reigada

Computational Predictions of Volatile Anesthetic Interactions with the Microtubule Cytoskeleton: Implications for Side Effects of General Anesthesia

Travis J. A. Craddock, Marc St. George, [ ... ], Jack A. Tuszynski

Going beyond Clustering in MD Trajectory Analysis: An Application to Villin Headpiece Folding

Aruna Rajan, Peter L. Freddolino, Klaus Schulten

A Complete Pathway Model for Lipid A Biosynthesis in Escherichia coli

Akintunde Emiola, John George, Steven S. Andrews

Molecular Dynamics Simulations Suggest Ligand’s Binding to Nicotinamidase/Pyrazinamidase

Ji-Long Zhang, Qing-Chuan Zheng, Zheng-Qiang Li, Hong-Xing Zhang

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

Kun-Yi Hsin, Samik Ghosh, Hiroaki Kitano

Medium Chain Fatty Acids Are Selective Peroxisome Proliferator Activated Receptor (PPAR) γ Activators and Pan-PPAR Partial Agonists

Marcelo Vizoná Liberato, Alessandro S. Nascimento, [ ... ], Igor Polikarpov

Analysing the Effect of Mutation on Protein Function and Discovering Potential Inhibitors of CDK4: Molecular Modelling and Dynamics Studies

Nagasundaram N, Hailong Zhu, [ ... ], Luonan Chen

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Homology Modeling of Dopamine D₂ and D₃ Receptors: Molecular Dynamics Refinement and Docking Evaluation

Chiara Bianca Maria Platania, Salvatore Salomone, [ ... ], Claudio Bucolo

Predicting the Tolerated Sequences for Proteins and Protein Interfaces Using RosettaBackrub Flexible Backbone Design

Colin A. Smith, Tanja Kortemme

Modeling the Time Evolution of the Nanoparticle-Protein Corona in a Body Fluid

Daniele Dell'Orco, Martin Lundqvist, [ ... ], Sara Linse

Modeling Symmetric Macromolecular Structures in Rosetta3

Frank DiMaio, Andrew Leaver-Fay, [ ... ], Ingemar André

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