A computational study of Neuromedin B

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To access the full text documents, please follow this link: http://hdl.handle.net/2117/13555

dc.contributor	Universitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.contributor	Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
dc.contributor.author	Sharma, Parul
dc.contributor.author	Singh, Parvesh
dc.contributor.author	Bisetty, Krishna
dc.contributor.author	Pérez González, Juan Jesús
dc.date	2011-09-15
dc.identifier.citation	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.
dc.identifier.citation	2210-271X
dc.identifier.citation	10.1016/j.comptc.2011.05.031
dc.identifier.uri	http://hdl.handle.net/2117/13555
dc.language.iso	eng
dc.rights	Attribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights	info:eu-repo/semantics/openAccess
dc.rights	http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject	Àrees temàtiques de la UPC::Enginyeria química
dc.subject	Peptides
dc.subject	Molecular dynamics
dc.subject	NMB
dc.subject	Replica exchange
dc.subject	Molecular dynamics
dc.subject	Conformation
dc.subject	beta-Turn
dc.subject	alpha-Helical
dc.subject	MOLECULAR-DYNAMICS SIMULATION
dc.subject	GASTRIN-RELEASING PEPTIDE
dc.subject	GENERALIZED BORN MODEL
dc.subject	CELL LUNG-CANCER
dc.subject	BOMBESIN RECEPTOR
dc.subject	CONFORMATIONAL-CHANGES
dc.subject	FOLDING SIMULATIONS
dc.subject	LIPID-MEMBRANES
dc.subject	AFFINITY
dc.subject	THERMOREGULATION
dc.subject	Pèptids
dc.subject	Dinàmica molecular
dc.title	A computational study of Neuromedin B
dc.type	info:eu-repo/semantics/publishedVersion
dc.type	info:eu-repo/semantics/article
dc.description.abstract	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.
dc.description.abstract	Peer Reviewed

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