Quantum Mechanical and Molecular Mechanics Modeling of Membrane-Embedded Rhodopsins.
J Membr Biol
; 252(4-5): 425-449, 2019 10.
Article
em En
| MEDLINE
| ID: mdl-31570961
ABSTRACT
Computational chemistry provides versatile methods for studying the properties and functioning of biological systems at different levels of precision and at different time scales. The aim of this article is to review the computational methodologies that are applicable to rhodopsins as archetypes for photoactive membrane proteins that are of great importance both in nature and in modern technologies. For each class of computational techniques, from methods that use quantum mechanics for simulating rhodopsin photophysics to less-accurate coarse-grained methodologies used for long-scale protein dynamics, we consider possible applications and the main directions for improvement.
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Rodopsina
/
Processos Fotoquímicos
/
Simulação de Dinâmica Molecular
Limite:
Animals
/
Humans
Idioma:
En
Ano de publicação:
2019
Tipo de documento:
Article