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Computational chemistry

Atomic-Level Characterization of the Activation Mechanism of SERCA by Calcium

L. Michel Espinoza-Fonseca, David D. Thomas

Elucidation of the ATP7B N-Domain Mg²⁺-ATP Coordination Site and Its Allosteric Regulation

Claude Hercend, Cyril Bauvais, [ ... ], Philippe Manivet

Novel Allosteric Sites on Ras for Lead Generation

Barry J. Grant, Suryani Lukman, [ ... ], Alemayehu A. Gorfe

In Silico Analysis of Single Nucleotide Polymorphism (SNPs) in Human β-Globin Gene

Mohammed Alanazi, Zainularifeen Abduljaleel, [ ... ], Mohammad D. Bazzi

A New Concept to Reveal Protein Dynamics Based on Energy Dissipation

Cheng-Wei Ma, Zhi-Long Xiu, An-Ping Zeng

Antifungal Activity of Resveratrol against Botrytis cinerea Is Improved Using 2-Furyl Derivatives

Francesco Caruso, Leonora Mendoza, [ ... ], Roberto Antonioletti

Predicting P-Glycoprotein-Mediated Drug Transport Based On Support Vector Machine and Three-Dimensional Crystal Structure of P-glycoprotein

Zsolt Bikadi, Istvan Hazai, [ ... ], Qingcheng Mao

Effects of Single Nucleotide Polymorphisms on Human N-Acetyltransferase 2 Structure and Dynamics by Molecular Dynamics Simulation

M. Rajasekaran, Santhanam Abirami, Chinpan Chen

Understanding Lignin-Degrading Reactions of Ligninolytic Enzymes: Binding Affinity and Interactional Profile

Ming Chen, Guangming Zeng, [ ... ], Gengxin Xie

First-Step Mutations for Adaptation at Elevated Temperature Increase Capsid Stability in a Virus

Kuo Hao Lee, Craig R. Miller, [ ... ], F. Marty Ytreberg

HF-EPR, Raman, UV/VIS Light Spectroscopic, and DFT Studies of the Ribonucleotide Reductase R2 Tyrosyl Radical from Epstein-Barr Virus

Ane B. Tomter, Giorgio Zoppellaro, [ ... ], K. Kristoffer Andersson

Substrate Binding Process and Mechanistic Functioning of Type 1 11β-Hydroxysteroid Dehydrogenase from Enhanced Sampling Methods

Angelo D. Favia, Matteo Masetti, Maurizio Recanatini, Andrea Cavalli

Intrinsic Determinants of Aβ_12–24 pH-Dependent Self-Assembly Revealed by Combined Computational and Experimental Studies

Weixin Xu, Ce Zhang, [ ... ], Yuguang Mu

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