- Tytuł:
- Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challenge.
- Autorzy:
- Źródło:
- Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Aug; Vol. 35 (8), pp. 911-921. Date of Electronic Publication: 2021 Jul 15.
- Typ publikacji:
- Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
- MeSH Terms:
-
Entropy*
Models, Statistical*
Molecular Dynamics Simulation*
Proteins/*chemistry
Proteins/*metabolism
Humans ; Ligands ; Models, Chemical ; Physical Phenomena ; Protein Binding ; Thermodynamics
Czasopismo naukowe