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Biochemical simulations

Unfolding Simulations of Holomyoglobin from Four Mammals: Identification of Intermediates and β-Sheet Formation from Partially Unfolded States

Pouria Dasmeh, Kasper P. Kepp

Crystal Structures and Molecular Dynamics Simulations of Thermophilic Malate Dehydrogenase Reveal Critical Loop Motion for Co-Substrate Binding

Chih-Hung Hung, Tzann-Shun Hwang, [ ... ], Chun-Hua Hsu

Energetic and Molecular Water Permeation Mechanisms of the Human Red Blood Cell Urea Transporter B

Slim Azouzi, Marc Gueroult, [ ... ], Isabelle Mouro-Chanteloup

A Quantitative Method to Track Protein Translocation between Intracellular Compartments in Real-Time in Live Cells Using Weighted Local Variance Image Analysis

Guillaume Calmettes, James N. Weiss

Decision-Tree Based Model Analysis for Efficient Identification of Parameter Relations Leading to Different Signaling States

Yvonne Koch, Thomas Wolf, [ ... ], Benedikt Brors

Probing the Effect of the Non-Active-Site Mutation Y229W in New Delhi Metallo-β-lactamase-1 by Site-Directed Mutagenesis, Kinetic Studies, and Molecular Dynamics Simulations

Jiao Chen, Hui Chen, [ ... ], Wenbing Yao

Identifying Cytochrome P450 Functional Networks and Their Allosteric Regulatory Elements

Jin Liu, Gregory J. Tawa, Anders Wallqvist

Molecular Modeling Reveals the Novel Inhibition Mechanism and Binding Mode of Three Natural Compounds to Staphylococcal α-Hemolysin

Jiazhang Qiu, Dacheng Wang, [ ... ], Xiaodi Niu

The Influence of N-Linked Glycans on the Molecular Dynamics of the HIV-1 gp120 V3 Loop

Natasha T. Wood, Elisa Fadda, [ ... ], Simon A. Travers

Higher Nucleoporin-Importinβ Affinity at the Nuclear Basket Increases Nucleocytoplasmic Import

Mohammad Azimi, Mohammad R. K. Mofrad

TAL Effectors Specificity Stems from Negative Discrimination

Basile I. M. Wicky, Marco Stenta, Matteo Dal Peraro

A Novel Antibody Humanization Method Based on Epitopes Scanning and Molecular Dynamics Simulation

Ding Zhang, Cai-Feng Chen, [ ... ], You-Wen He

Structural Features of the Regulatory ACT Domain of Phenylalanine Hydroxylase

Carla Carluccio, Franca Fraternali, [ ... ], Adriana Zagari

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