Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites.
J Chem Inf Model
; 58(11): 2183-2188, 2018 11 26.
Article
em En
| MEDLINE
| ID: mdl-30289252
ABSTRACT
Molecular dynamics (MD) simulations allow for accurate prediction of the thermodynamic profile of binding-site water molecules critical for protein-ligand association. Whereas this hydration-site profiling converges rapidly for solvent-exposed sites independent of the initial water placement, an accurate and reliable placement is required for water molecules in occluded binding sites. Here, we present an accurate and efficient hydration-site prediction method for occluded binding sites combining water placement based on 3D-RISM and MD simulations using WATsite.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Água
/
Proteínas
/
Simulação de Dinâmica Molecular
Limite:
Animals
/
Humans
Idioma:
En
Ano de publicação:
2018
Tipo de documento:
Article