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Biochemical simulations

Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N

Ana Oliveira, Sandeep Singh, [ ... ], F. Javier Luque

The Ca²⁺ Influence on Calmodulin Unfolding Pathway: A Steered Molecular Dynamics Simulation Study

Yong Zhang, Jizhong Lou

Conformations of Islet Amyloid Polypeptide Monomers in a Membrane Environment: Implications for Fibril Formation

Mojie Duan, Jue Fan, Shuanghong Huo

Scaffold-Based Pan-Agonist Design for the PPARα, PPARβ and PPARγ Receptors

Li-Song Zhang, Shu-Qing Wang, [ ... ], Jing-Fang Wang

SEED Servers: High-Performance Access to the SEED Genomes, Annotations, and Metabolic Models

Ramy K. Aziz, Scott Devoid, [ ... ], Fangfang Xia

Structural Basis of Type 2A von Willebrand Disease Investigated by Molecular Dynamics Simulations and Experiments

Gianluca Interlandi, Minhua Ling, [ ... ], Wendy E. Thomas

The Structural Dynamics of the Flavivirus Fusion Peptide–Membrane Interaction

Ygara S. Mendes, Nathalia S. Alves, [ ... ], Andréa C. Oliveira

Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes

Michael Leguèbe, Chuong Nguyen, [ ... ], Paolo Carloni

Improved eIF4E Binding Peptides by Phage Display Guided Design: Plasticity of Interacting Surfaces Yield Collective Effects

Weizhuang Zhou, Soo T. Quah, [ ... ], Christopher J. Brown

“SP-G”, a Putative New Surfactant Protein – Tissue Localization and 3D Structure

Felix Rausch, Martin Schicht, [ ... ], Wolfgang Brandt

Mechanisms of Peptide-Induced Pore Formation in Lipid Bilayers Investigated by Oriented ³¹P Solid-State NMR Spectroscopy

Kresten Bertelsen, Jerzy Dorosz, [ ... ], Thomas Vosegaard

Accurate Simulation and Detection of Coevolution Signals in Multiple Sequence Alignments

Sharon H. Ackerman, Elisabeth R. Tillier, Domenico L. Gatti

Structural Basis of the Selective Block of Kv1.2 by Maurotoxin from Computer Simulations

Rong Chen, Shin-Ho Chung

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