Impact of interfacial high-density water layer on accurate estimation of adsorption free energy by Jarzynski's equality.
J Chem Phys
; 140(3): 034706, 2014 Jan 21.
Article
em En
| MEDLINE
| ID: mdl-25669406
ABSTRACT
The interactions between proteins/peptides and materials are crucial to research and development in many biomedical engineering fields. The energetics of such interactions are key in the evaluation of new proteins/peptides and materials. Much research has recently focused on the quality of free energy profiles by Jarzynski's equality, a widely used equation in biosystems. In the present work, considerable discrepancies were observed between the results obtained by Jarzynski's equality and those derived by umbrella sampling in biomaterial-water model systems. Detailed analyses confirm that such discrepancies turn up only when the target molecule moves in the high-density water layer on a material surface. Then a hybrid scheme was adopted based on this observation. The agreement between the results of the hybrid scheme and umbrella sampling confirms the former observation, which indicates an approach to a fast and accurate estimation of adsorption free energy for large biomaterial interfacial systems.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Oligopeptídeos
/
Água
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2014
Tipo de documento:
Article