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4 articles related to "Free Energy Simulations"

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Articles

Original Research

Published on 19 Mar 2015

Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis

in Molecular Recognition

Qiantao Wang
Ramakrishna Edupuganti
Clint D. J. Tavares
Kevin N. Dalby
Pengyu Ren

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2015.00009

8,302 views
20 citations

Mini Review

Published on 09 Aug 2019

Computational Studies of Cardiac and Skeletal Troponin

in Biological Modeling and Simulation

Jacob D. Bowman
Steffen Lindert

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2019.00068

7,338 views
27 citations

Original Research

Published on 26 Apr 2022

A Computational Model for the PLP-Dependent Enzyme Methionine γ-Lyase

in Molecular Recognition

Xingyu Chen
Pierre Briozzo
David Machover
Thomas Simonson

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2022.886358

5,174 views
5 citations

Original Research

Published on 02 Jul 2021

Molecular Dynamics Simulations Reveal Interactions of an IgG1 Antibody With Selected Fc Receptors

in Theoretical and Computational Chemistry

Sebastjan Kralj
Milan Hodošček
Barbara Podobnik
Tanja Kunej
Urban Bren
Dušanka Janežič
Janez Konc

Frontiers in Chemistry

doi 10.3389/fchem.2021.705931

8,168 views
12 citations