Internal Coordinate Normal Mode Analysis: A Strategy To Predict Protein Conformational Transitions.
J Phys Chem B
; 123(6): 1294-1301, 2019 02 14.
Article
em En
| MEDLINE
| ID: mdl-30665293
ABSTRACT
We analyze the capacity of normal mode analysis in internal coordinates' space to generate large-amplitude structural deformations that can describe the conformational changes occurring upon the binding of proteins to other species. We also analyze how many modes need to be studied to capture a given transition and whether a combination of two modes is better than using a single mode. The technique is tested on known unbound-to-bound structural transitions for a set of single- or multidomain proteins. The results suggest that this approach is a promising way to generate structures for protein docking or for more refined molecular dynamics simulations.
Texto completo:
1
Coleções:
01-internacional
Contexto em Saúde:
3_ND
Base de dados:
MEDLINE
Assunto principal:
Proteínas
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Limite:
Animals
Idioma:
En
Revista:
J Phys Chem B
Ano de publicação:
2019
Tipo de documento:
Article