Загрузка...
Implicit ligand theory for relative binding free energies: II. An estimator based on control variates
Implicit ligand theory describes the relationship between the noncovalent binding free energy and the binding free energy between a ligand and multiple rigid receptor conformations. We have previously shown that if the receptor conformations are sampled from or reweighed to a holo ensemble, the bind...
Сохранить в:
| Опубликовано в: : | J Phys Commun |
|---|---|
| Главные авторы: | , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2020
|
| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8018686/ https://ncbi.nlm.nih.gov/pubmed/33817346 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1088/2399-6528/abcbac |
| Метки: |
Добавить метку
Нет меток, Требуется 1-ая метка записи!
|