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A computational study of Neuromedin B

Autor
Sharma, P.; Singh, P.; Bisetty, K.; Perez, J.
Tipus d'activitat
Article en revista
Revista
Computational and theoretical chemistry
Data de publicació
2011-09-15
Volum
971
Número
1-3
Pàgina inicial
1
Pàgina final
7
DOI
https://doi.org/10.1016/j.comptc.2011.05.031 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/13555 Obrir en finestra nova
Resum
A methodological study has been undertaken to assess the conformational profile of Neuromedin B (NMB) using classical molecular dynamics simulations (MD) and replica exchange molecular dynamics (REMD) simulations under generalized Born (GB) solvent conditions. Comparison of the results obtained from these simulations suggests that the peptide has a propensity to adopt both b-turns and a-helical conformations regardless of the simulation protocols used. However, the conformations adopted more hel...
Citació
Sharma, P. [et al.]. A computational study of Neuromedin B. "Computational and theoretical chemistry", 15 Setembre 2011, vol. 971, núm. 1-3, p. 1-7.
Paraules clau
Nmb, Replica Exchange, Molecular Dynamics, Conformation, Beta-turn, Alpha-helical, Molecular-dynamics Simulation, Gastrin-releasing Peptide, Generalized Born Model, Cell Lung-cancer, Bombesin Receptor, Conformational-changes, Folding Simulations, Lipid-membranes, Affinity, Thermoregulation
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
ENGMOL - Enginyeria Molecular

Participants