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Biochemical simulations

A Comprehensive In Silico Analysis on the Structural and Functional Impact of SNPs in the Congenital Heart Defects Associated with NKX2-5 Gene—A Molecular Dynamic Simulation Approach

Firoz Abdul Samad, Bandar A. Suliman, [ ... ], Musthafa Mohamed Essa

An Efficient Computational Method for Calculating Ligand Binding Affinities

Atsushi Suenaga, Noriaki Okimoto, Yoshinori Hirano, Kazuhiko Fukui

Docking studies and molecular dynamics simulations of the binding characteristics of waldiomycin and its methyl ester analog to Staphylococcus aureus histidine kinase

Awwad Radwan, Gamal M. Mahrous

Simulation vs. Reality: A Comparison of In Silico Distance Predictions with DEER and FRET Measurements

Daniel Klose, Johann P. Klare, [ ... ], Heinz-Jürgen Steinhoff

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

Effects of Molecular Crowding on the Dynamics of Intrinsically Disordered Proteins

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

Pyvolve: A Flexible Python Module for Simulating Sequences along Phylogenies

Stephanie J. Spielman, Claus O. Wilke

Biological Signal Processing with a Genetic Toggle Switch

Patrick Hillenbrand, Georg Fritz, Ulrich Gerland

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

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

Grijesh Jaiswal, Veerendra Kumar

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

Mario Orsi, Jonathan W. Essex

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

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

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

Nanyu Han, Yuguang Mu

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