A computational study of Neuromedin B

被引：1
|
作者：
Sharma, Parul [1 ]
Singh, Parvesh [1 ]
Bisetty, Krishna [1 ]
Perez, Juan. J. [2 ]
机构：
[1] Durban Univ Technol, Dept Chem, ZA-4000 Durban, South Africa
[2] UPC, Dept Engn Quim, ETS Enginyers Ind, Barcelona 08028, Spain
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2011年 / 971卷 / 1-3期
基金：
新加坡国家研究基金会;
关键词：
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;
D O I：
10.1016/j.comptc.2011.05.031
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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 beta-turns and alpha-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. (C) 2011 Elsevier B.V. All rights reserved.
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页码：1 / 7
页数：7
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