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Biophysical simulations

Activity Determinants of Helical Antimicrobial Peptides: A Large-Scale Computational Study

Yi He, Themis Lazaridis

Early Relaxation Dynamics in the LC 13 T Cell Receptor in Reaction to 172 Altered Peptide Ligands: A Molecular Dynamics Simulation Study

Bernhard Knapp, Georg Dorffner, Wolfgang Schreiner

Enhancing Protein Adsorption Simulations by Using Accelerated Molecular Dynamics

Christian Mücksch, Herbert M. Urbassek

Dose-Response Analysis in the Joint Action of Two Effectors. A New Approach to Simulation, Identification and Modelling of Some Basic Interactions

Miguel Anxo Murado García, Miguel Ángel Prieto Lage

Comparison of Models for IP₃ Receptor Kinetics Using Stochastic Simulations

Katri Hituri, Marja-Leena Linne

Insight the C-Site Pocket Conformational Changes Responsible for Sirtuin 2 Activity Using Molecular Dynamics Simulations

Sugunadevi Sakkiah, Mahreen Arooj, Guang Ping Cao, Keun Woo Lee

Molecular Dynamics Reveal Binding Mode of Glutathionylspermidine by Trypanothione Synthetase

Oliver Koch, Daniel Cappel, [ ... ], Paul M. Selzer

Conformational Transition Pathway in the Activation Process of Allosteric Glucokinase

Min Huang, Shaoyong Lu, [ ... ], Jian Zhang

Chemical Memory Reactions Induced Bursting Dynamics in Gene Expression

Tianhai Tian

Dynamic Regulation of Phenylalanine Hydroxylase by Simulated Redox Manipulation

Julian E. Fuchs, Roland G. Huber, [ ... ], Klaus R. Liedl

Identifying Ligand Binding Conformations of the β2-Adrenergic Receptor by Using Its Agonists as Computational Probes

Basak Isin, Guillermina Estiu, Olaf Wiest, Zoltán N. Oltvai

Accelerating the Gillespie Exact Stochastic Simulation Algorithm Using Hybrid Parallel Execution on Graphics Processing Units

Ivan Komarov, Roshan M. D'Souza

Mapping Paratope on Antithrombotic Antibody 6B4 to Epitope on Platelet Glycoprotein Ibalpha via Molecular Dynamic Simulations

Xiang Fang, Ying Fang, [ ... ], Jianhua Wu

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