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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2021
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| 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 |