TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.
J Chem Inf Model
; 63(3): 718-724, 2023 02 13.
Article
em En
| MEDLINE
| ID: mdl-36719676
ABSTRACT
Relative binding free energy (RBFE) calculations are widely used to aid the process of drug discovery. TIES, Thermodynamic Integration with Enhanced Sampling, is a dual-topology approach to RBFE calculations with support for NAMD and OpenMM molecular dynamics engines. The software has been thoroughly validated on publicly available datasets. Here we describe the open source software along with a web portal (https//ccs-ties.org) that enables users to perform such calculations correctly and rapidly.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Software
/
Simulação de Dinâmica Molecular
Idioma:
En
Revista:
J Chem Inf Model
Assunto da revista:
INFORMATICA MEDICA
/
QUIMICA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Reino Unido