Locating and Navigating Energy Transport Networks in Proteins.
Methods Mol Biol
; 2253: 37-59, 2021.
Article
em En
| MEDLINE
| ID: mdl-33315217
ABSTRACT
We review computational methods to locate energy transport networks in proteins that are based on the calculation of local energy diffusion in nanoscale systems. As an illustrative example, we discuss energy transport networks computed for the homodimeric hemoglobin from Scapharca inaequivalvis, where channels for facile energy transport, which include the cluster of water molecules at the interface of the globules, have been found to lie along pathways that experiments reveal are important in allosteric processes. We also review recent work on master equation simulations to model energy transport dynamics, including efforts to relate rate constants in the master equation to protein structural dynamics. Results for apomyoglobin involving relations between fluctuations in the length of hydrogen bonds and the energy flux between them are presented.
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Hemoglobinas
/
Biologia Computacional
/
Scapharca
Limite:
Animals
Idioma:
En
Revista:
Methods Mol Biol
Ano de publicação:
2021
Tipo de documento:
Article