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A computational study of Neuromedin B
Sharma, Parul; Singh, Parvesh; Bisetty, Krishna; Pérez González, Juan Jesús
Universitat Politècnica de Catalunya. Departament d'Enginyeria Química; Universitat Politècnica de Catalunya. IMEM - Innovació en Materials i Enginyeria Molecular
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 helical character under REMD conditions and showed good agreement with the NMR supported structure reported in the literature.
Peer Reviewed
Àrees temàtiques de la UPC::Enginyeria química
Peptides
Molecular dynamics
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
Pèptids
Dinàmica molecular
Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
info:eu-repo/semantics/publishedVersion
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