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Biological and Medicinal Chemistry

(2)

Catalysis

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Theoretical and Computational Chemistry

(4)

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Working Paper

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Over 3 years

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Keywords

QM/MM free energy simulation

Authors

4 results in Keywords: QM/MM free energy simulation

Theoretical and Computational Chemistry

Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/molecular Mechanical Simulations of Chemical Reactions in Solution

Jinzhe Zeng, Timothy J Giese, Şölen Ekesan, Darrin M. York

Version 1 posted 26 February 2021

765

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1

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Biological and Medicinal Chemistry

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

Viivi H. A. Hirvonen, Adrian Mulholland, James Spencer, Marc W. van der Kamp

Version 1 posted 28 January 2020

478

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Biological and Medicinal Chemistry

The Novel Two-Metal-Ion Mechanism for Type II Topoisomerases by the QM/MM and Free Energy Study

Jingheng Wu, Hui Chao, Yong Shen

Version 2 posted 09 April 2019

612

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Two-Metal Ion Mechanism of DNA Cleavage in CRISPR-Cas9

Lorenzo Casalino, Martin Jinek, Giulia Palermo

Version 1 posted 10 September 2019

1,388

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1

Citations