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Catalysis

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Inorganic Chemistry

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Theoretical and Computational Chemistry

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Over 3 years

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Keywords

large scale electronic structure

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3 results in Keywords: large scale electronic structure

Theoretical and Computational Chemistry

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

Zhongyue Yang, Rimsha Mehmood, Mengyi Wang, Helena W. Qi, Adam H. Steeves, Heather Kulik

Version 1 posted 26 September 2018

524

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Theoretical and Computational Chemistry

Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer

Version 2 posted 07 May 2018

834

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Theoretical and Computational Chemistry

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Rimsha Mehmood, Heather Kulik

Version 1 posted 18 February 2020

738

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