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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Autores principales: Daniel Markthaler, Niels Hansen
Formato: article
Lenguaje:EN
Publicado: Elsevier 2021
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Acceso en línea:https://doaj.org/article/cec686fb64e8498b98425b4aa853f1ce
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