How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase

The quantum mechanics/molecular mechanics (QM/MM) method (e.g., density functional theory (DFT)/MM) is important in elucidating enzymatic mechanisms. It is indispensable to study “multiple” conformations of enzymes to get unbiased energetic and structural results. One challenging problem, however, i...

Descripción completa

Detalles Bibliográficos
Autores principales: Li, Yanwei, Zhang, Ruiming, Du, Likai, Zhang, Qingzhu, Wang, Wenxing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5000767/
https://www.ncbi.nlm.nih.gov/pubmed/27556449
http://dx.doi.org/10.3390/ijms17081372

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5000767/
https://www.ncbi.nlm.nih.gov/pubmed/27556449
http://dx.doi.org/10.3390/ijms17081372

Ejemplares similares