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5 results in Keywords: MD

Theoretical and Computational Chemistry

An atomic radii set and Generalized Born implicit solvation model trained using explicit water solvation free energy data

Yuzhang Wang, Chuan Tian, Jorge Pincay, Carlos Simmerling

Version 1 posted 10 June 2024

133

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Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ

Yazdan Maghsoud, Arkanil Roy, Emmett M. Leddin, G. Andrés Cisneros

Version 1 posted 28 February 2024

220

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Materials Chemistry

Investigating Solvent-Induced Aggregation in Edge-functionalized Layered Silicate Clays via All-atom Molecular Dynamics Simulations

Version 1 posted 03 November 2022

224

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1

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Theoretical and Computational Chemistry

Impact of warhead modulations on the covalent inhibition of SARS-CoV-2 Mpro explored by QM/MM simulations

Sergio Marti, Kemel Arafet, Alessio Lodola, Adrian Mulholland, Katarzyna Swiderek, Vicent Moliner

Version 1 posted 11 August 2021

349

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Substrate Conformation Masquerades Two different Oxidants in Aromatic C-H and C-F bond activation by Heme-dependent Tyrosine Hydroxylase

Warispreet Singh, Sonia F Santos, Shalini Yadav, Gary Black, Vera Krewald, Kshatresh Dubey

Version 1 posted 17 August 2022

244

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