Quantitative comparison of villin headpiece subdomain simulations and triplet-triplet energy transfer experiments.
Proc Natl Acad Sci U S A
; 108(31): 12734-9, 2011 Aug 02.
Article
em En
| MEDLINE
| ID: mdl-21768345
ABSTRACT
As the fastest folding protein, the villin headpiece (HP35) serves as an important bridge between simulation and experimental studies of protein folding. Despite the simplicity of this system, experiments continue to reveal a number of surprises, including structure in the unfolded state and complex equilibrium dynamics near the native state. Using 2.5 ms of molecular dynamics and Markov state models, we connect to current experimental results in three ways. First, we present and validate a novel method for the quantitative prediction of triplet-triplet energy transfer experiments. Second, we construct a many-state model for HP35 that is consistent with previous experiments. Finally, we predict contact-formation time traces for all 1,225 possible triplet-triplet energy transfer experiments on HP35.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Estrutura Terciária de Proteína
/
Transferência de Energia
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Simulação de Dinâmica Molecular
/
Proteínas dos Microfilamentos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2011
Tipo de documento:
Article