Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B

The binding free-energy profile of methanol to Candida antarctica lipase B (CALB) was calculated at infinite dilution and at a finite methanol concentration of 6.1 M using umbrella sampling molecular dynamics simulations with the OPLS all-atom force field. An additional validation of the results was...

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Detalles Bibliográficos
Autores principales: Markthaler, Daniel, Hansen, Niels
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8633857/
https://www.ncbi.nlm.nih.gov/pubmed/34877385
http://dx.doi.org/10.1016/j.dib.2021.107618

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8633857/
https://www.ncbi.nlm.nih.gov/pubmed/34877385
http://dx.doi.org/10.1016/j.dib.2021.107618

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