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QM/MM simulations

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3 results in Keywords: QM/MM simulations

Polymer Science

Consensus Model of Mechanophore Sensors for Biological Force Measurement

Sumit Mittal, Rongsheng E. Wang, Robert Ros, Alison E. Ondrus, Abishek Singharoy

Version 1 posted 18 October 2023

192

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Organic Chemistry

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

Daniele Loco, Riccardo Spezia, François Cartier, Isabelle Chataigner, Jean-Philip Piquemal

Version 1 posted 10 March 2020

571

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Theoretical and Computational Chemistry

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

Rakesh Puthenkalathil, Bernd Ensing

Version 1 posted 16 August 2021

356

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