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...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | article |
| Language: | EN |
| Published: |
Elsevier
2021
|
| Subjects: | |
| Online Access: | https://doaj.org/article/cec686fb64e8498b98425b4aa853f1ce |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|