The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study

Agbaglo, Donatus A.; Summers, Thomas J.; Cheng, Qianyi; DeYonker, Nathan J.

doi:10.1039/D3CP06100K

Title: The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study

Journal Article · 23 April 2024 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/D3CP06100K · OSTI ID:2336845

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Department of Chemistry, University of Memphis, Memphis, TN 38152, USA

Most QM-cluster models of enzymes are constructed based on X-ray crystal structures, which limits comparison to in vivo structure and mechanism. This work introduces an MD to QM-cluster model workflow.

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Sponsoring Organization:: USDOE

OSTI ID:: 2336845

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 16 Vol. 26; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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