Document Detail

Conformational flexibility and loss of structural rigidity for a model hexapeptide, GRGDTP: (1) H-NMR and molecular dynamics studies.
MedLine Citation:
PMID:  23616214     Owner:  NLM     Status:  In-Data-Review    
The NMR and molecular dynamics methods are used to study the conformations of a hexapeptide, GRGDTP, which has been shown to be accessible to various types of cell-adhesion based cellular behaviors such as cell-to-matrix interactions, cell differentiation, immunogenicity development, gene expression, angiogenesis, metastasis, sex determination and gamete fusion. (1) H-NMR results indicate the existence of weak 5→2 hydrogen bonded β-turn type-III. Molecular simulation studies using a mixed protocol of distance geometry, constrained minimization, restrained molecular dynamics followed by energy minimization resulted additional conformations that include about 64% of population of inverse γ-turn (HB, 3→1) and about 35% population of γ-turn (HB, 4→2). The inter-proton distances observed in γ-and inverse γ-turns are also consistent with the NMR constraints. The variable internal hydrogen bonding due to γ-turns initiated at Gly and Arg, and its tendency to inter-convert between γ-and inverse γ-turn conformations imply that the peptide is flexible in nature. © 2013 Wiley Periodicals, Inc. Biopolymers 99: 460-471, 2013.
Ashok K Kulkarni; Rajendra P Ojha
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Biopolymers     Volume:  99     ISSN:  0006-3525     ISO Abbreviation:  Biopolymers     Publication Date:  2013 Jul 
Date Detail:
Created Date:  2013-04-25     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0372525     Medline TA:  Biopolymers     Country:  United States    
Other Details:
Languages:  eng     Pagination:  460-71     Citation Subset:  IM    
Copyright Information:
Copyright © 2013 Wiley Periodicals, Inc.
Department of Physiology, Mediciti Institute of Medical Sciences, Hyderabad, 501401, Andhra Pradesh, India.
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