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Biochemical simulations

The Abridgment and Relaxation Time for a Linear Multi-Scale Model Based on Multiple Site Phosphorylation

Shuo Wang, Yang Cao

NMR and MD Studies Reveal That the Isolated Dengue NS3 Protease Is an Intrinsically Disordered Chymotrypsin Fold Which Absolutely Requests NS2B for Correct Folding and Functional Dynamics

Garvita Gupta, Liangzhong Lim, Jianxing Song

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

Structure and Function of p53-DNA Complexes with Inactivation and Rescue Mutations: A Molecular Dynamics Simulation Study

Balu Kamaraj, Annemie Bogaerts

An Extended, Boolean Model of the Septation Initiation Network in S.Pombe Provides Insights into Its Regulation

Anastasia Chasapi, Paulina Wachowicz, [ ... ], Ioannis Xenarios

Computational Structure-Based De Novo Design of Hypothetical Inhibitors against the Anti- Inflammatory Target COX-2

Jaspreet Kaur Dhanjal, Anith Kumar Sreenidhi, [ ... ], Durai Sundar

Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions

Stephen A. Wells, Marc W. van der Kamp, John D. McGeagh, Adrian J. Mulholland

Simulating Stochastic Reaction-Diffusion Systems on and within Moving Boundaries

Atiyo Ghosh, Tatiana T. Marquez-Lago

Secondary Structure of Rat and Human Amylin across Force Fields

Kyle Quynn Hoffmann, Michael McGovern, Chi-cheng Chiu, Juan J. de Pablo

Dynamics of the Glycophorin A Dimer in Membranes of Native-Like Composition Uncovered by Coarse-Grained Molecular Dynamics Simulations

Nadine Flinner, Enrico Schleiff

An Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity Features

Renata De Paris, Christian V. Quevedo, Duncan D. A. Ruiz, Osmar Norberto de Souza

A Structural Model of the Human α7 Nicotinic Receptor in an Open Conformation

Letizia Chiodo, Thérèse E. Malliavin, [ ... ], Giovanni Ciccotti

Fully Flexible Docking of Medium Sized Ligand Libraries with RosettaLigand

Samuel DeLuca, Karen Khar, Jens Meiler

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