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Biochemical simulations

The bending rigidity of the red blood cell cytoplasmic membrane

Sebastian Himbert, Angelo D’Alessandro, [ ... ], Maikel C. Rheinstädter

Effects of Molecular Crowding on the Dynamics of Intrinsically Disordered Proteins

Elio A. Cino, Mikko Karttunen, Wing-Yiu Choy

Biological Signal Processing with a Genetic Toggle Switch

Patrick Hillenbrand, Georg Fritz, Ulrich Gerland

An Efficient Computational Method for Calculating Ligand Binding Affinities

Atsushi Suenaga, Noriaki Okimoto, Yoshinori Hirano, Kazuhiko Fukui

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

Sabri Ahmed Cherrak, Hafida Merzouk, Nassima Mokhtari-Soulimane

In-silico design of a potential inhibitor of SARS-CoV-2 S protein

Grijesh Jaiswal, Veerendra Kumar

Locking the 150-Cavity Open: In Silico Design and Verification of Influenza Neuraminidase Inhibitors

Nanyu Han, Yuguang Mu

Pyvolve: A Flexible Python Module for Simulating Sequences along Phylogenies

Stephanie J. Spielman, Claus O. Wilke

The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes

Mario Orsi, Jonathan W. Essex

Microsecond Molecular Dynamics Simulations of Intrinsically Disordered Proteins Involved in the Oxidative Stress Response

Elio A. Cino, Jirasak Wong-ekkabut, Mikko Karttunen, Wing-Yiu Choy

Structure, Dynamics, and Interaction of Mycobacterium tuberculosis (Mtb) DprE1 and DprE2 Examined by Molecular Modeling, Simulation, and Electrostatic Studies

Isha Bhutani, Saurabh Loharch, [ ... ], Raman Parkesh

Mechanisms of Hybrid Oligomer Formation in the Pathogenesis of Combined Alzheimer's and Parkinson's Diseases

Igor F. Tsigelny, Leslie Crews, [ ... ], Eliezer Masliah

Evaluating the Effects of Cutoffs and Treatment of Long-range Electrostatics in Protein Folding Simulations

Stefano Piana, Kresten Lindorff-Larsen, [ ... ], David E. Shaw

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