Examining asymmetric pairwise pre-reaction and transition states in enzymatic catalysis by molecular dynamics simulation and quantum mechanics/molecular mechanics calculation

Here, we present a protocol to examine asymmetric pairwise pre-reaction and transition states in enzymatic catalysis. We describe steps to set up the calculated systems, run umbrella sampling molecular dynamics simulation, and conduct quantum mechanics/molecular mechanics calculations. We also provi...

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Detalles Bibliográficos
Autores principales: Luo, Shenggan, Lyu, Chu-Jun, Mao, Yong, Liu, Yihan, Shi, Ting, Zhao, Yi-Lei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Protocol
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10172999/
https://www.ncbi.nlm.nih.gov/pubmed/37120814
http://dx.doi.org/10.1016/j.xpro.2023.102263

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10172999/
https://www.ncbi.nlm.nih.gov/pubmed/37120814
http://dx.doi.org/10.1016/j.xpro.2023.102263

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