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Biochemical simulations

Mechanism by which water and protein electrostatic interactions control proton transfer at the active site of channelrhodopsin

Suliman Adam, Ana-Nicoleta Bondar

How does binding of agonist ligands control intrinsic molecular dynamics in human NMDA receptors?

Zoltan Palmai, Kimberley Houenoussi, Sylvia Cohen-Kaminsky, Luba Tchertanov

Combining multi-scale modelling methods to decipher molecular motions of a branching sucrase from glycoside-hydrolase family 70

Akli Ben Imeddourene, Jérémy Esque, Isabelle André

In Silico evaluation and identification of fungi capable of producing endo-inulinase enzyme

Jayaram Chikkerur, Ashis Kumar Samanta, [ ... ], Pratheepa Maria

Protein dynamic communities from elastic network models align closely to the communities defined by molecular dynamics

Sambit Kumar Mishra, Robert L. Jernigan

Discovery of a novel potent peptide agonist to adiponectin receptor 1

Sunghwan Kim, Younho Lee, [ ... ], Brian B. Kim

Modulating D-amino acid oxidase (DAAO) substrate specificity through facilitated solvent access

Kalyanasundaram Subramanian, Artur Góra, [ ... ], Peter J. Schaap

Structures, dynamics, and hydrogen-bond interactions of antifreeze proteins in TIP4P/Ice water and their dependence on force fields

Hwankyu Lee

Implicit-solvent dissipative particle dynamics force field based on a four-to-one coarse-grained mapping scheme

Mingwei Wan, Lianghui Gao, Weihai Fang

Structural insights on the efficient catalysis of hydroperoxide reduction by Ohr: Crystallographic and molecular dynamics approaches

Erika Piccirillo, Thiago G. P. Alegria, [ ... ], Antonia T-do Amaral

Assigning crystallographic electron densities with free energy calculations—The case of the fluoride channel Fluc

Igor Ariz-Extreme, Jochen S. Hub

Ensemble methods for stochastic networks with special reference to the biological clock of Neurospora crassa

C. Caranica, A. Al-Omari, [ ... ], H.-B. Schüttler

Insights into molecular mechanisms of drug metabolism dysfunction of human CYP2C9*30

Maxime Louet, Céline M. Labbé, [ ... ], Maria A. Miteva

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