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

Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP06100K, PaperDonatus A. Agbaglo, Thomas J. Summers, Qianyi Cheng, Nathan J. DeYonker Most QM-cluster models of enzymes are constructed based on X-ray crystal structures, which limits comparison toin vivo structure and mechanism. This work introduces an MD to QM-cluster model workflow. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 15, 2024 Category: Chemistry Authors: Donatus A. Agbaglo Source Type: research