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...
Guardado en:
Autores principales: | Daniel Markthaler, Niels Hansen |
---|---|
Formato: | article |
Lenguaje: | EN |
Publicado: |
Elsevier
2021
|
Materias: | |
Acceso en línea: | https://doaj.org/article/cec686fb64e8498b98425b4aa853f1ce |
Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
-
Ability of Ectoine to Stabilize Lipase against Elevated Temperatures and Methanol Concentrations
por: I Putu Parwata, et al.
Publicado: (2021) -
Greenspace and human health: An umbrella review
por: Bo-Yi Yang, et al.
Publicado: (2021) -
A STUDY ON THE DIRECT CONVERSION OF METHANE TO METHANOL
por: SOHRABI,MORTEZA, et al.
Publicado: (2009) -
Management strategies for patients with subclinical hypothyroidism: a protocol for an umbrella review
por: Brenda S. Bauer, et al.
Publicado: (2021) -
In silico identification of potential inhibitors with higher potency than bumetanide targeting NKCC1: An important ion co-transporter to treat neurological disorders
por: Arpita Singha Roy, et al.
Publicado: (2021)