Assessing SIRAH's Capability to Simulate Intrinsically Disordered Proteins and Peptides.
J Chem Theory Comput
; 17(2): 599-604, 2021 Feb 09.
Article
em En
| MEDLINE
| ID: mdl-33411518
ABSTRACT
The challenges posed by intrinsically disordered proteins (IDPs) to atomistic and coarse-grained (CG) simulations are boosting efforts to develop and reparametrize current force fields. An assessment of the dynamical behavior of IDPs' and unstructured peptides with the CG SIRAH force field suggests that the current version achieves a fair description of IDPs' conformational flexibility. Moreover, we found a remarkable capability to capture the effect of point mutations in loosely structured peptides.
Texto completo:
1
Coleções:
01-internacional
Temas:
Geral
Base de dados:
MEDLINE
Assunto principal:
Peptídeos
/
Proteínas Intrinsicamente Desordenadas
/
Modelos Químicos
Idioma:
En
Revista:
J Chem Theory Comput
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
Uruguai