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Molecular dynamics

Exploring the Origin of Differential Binding Affinities of Human Tubulin Isotypes αβII, αβIII and αβIV for DAMA-Colchicine Using Homology Modelling, Molecular Docking and Molecular Dynamics Simulations

Bajarang Vasant Kumbhar, Anubhaw Borogaon, Dulal Panda, Ambarish Kunwar

Sampling Enrichment toward Target Structures Using Hybrid Molecular Dynamics-Monte Carlo Simulations

Kecheng Yang, Bartosz Różycki, [ ... ], Yunqi Li

G-Protein/β-Arrestin-Linked Fluctuating Network of G-Protein-Coupled Receptors for Predicting Drug Efficacy and Bias Using Short-Term Molecular Dynamics Simulation

Osamu Ichikawa, Kazushi Fujimoto, [ ... ], Kazuto Yamazaki

CLUB-MARTINI: Selecting Favourable Interactions amongst Available Candidates, a Coarse-Grained Simulation Approach to Scoring Docking Decoys

Qingzhen Hou, Marc F. Lensink, Jaap Heringa, K. Anton Feenstra

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

The Dynamics of the Human Leukocyte Antigen Head Domain Modulates Its Recognition by the T-Cell Receptor

Estefanía García-Guerrero, José Antonio Pérez-Simón, [ ... ], Antonio Díaz-Quintana

Molecular Self-Assembly Strategy for Generating Catalytic Hybrid Polypeptides

Yoshiaki Maeda, Justin Fang, [ ... ], Hiroshi Matsui

Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2

Pasquale Pisani, Fabiana Caporuscio, Luca Carlino, Giulio Rastelli

Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study

Carlos Navarro-Retamal, Carlos Gaete-Eastman, [ ... ], Jans H. Alzate-Morales

Covalent Bonding of Pyrrolobenzodiazepines (PBDs) to Terminal Guanine Residues within Duplex and Hairpin DNA Fragments

Julia Mantaj, Paul J. M. Jackson, [ ... ], David E. Thurston

Molecular Dynamics Simulations to Investigate the Influences of Amino Acid Mutations on Protein Three-Dimensional Structures of Cytochrome P450 2D6.1, 2, 10, 14A, 51, and 62

Shuichi Fukuyoshi, Masaharu Kometani, [ ... ], Akifumi Oda

CASP11 – An Evaluation of a Modular BCL::Fold-Based Protein Structure Prediction Pipeline

Axel W. Fischer, Sten Heinze, [ ... ], Jens Meiler

Determinants of Cofactor Specificity for the Glucose-6-Phosphate Dehydrogenase from Escherichia coli: Simulation, Kinetics and Evolutionary Studies

Matias Fuentealba, Rodrigo Muñoz, [ ... ], Ricardo Cabrera

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