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Theoretical study of conformational flexibility of tuftsin in vacuum and in aqueous environment

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Title Theoretical study of conformational flexibility of tuftsin in vacuum and in aqueous environment
 
Creator Kothekar, V
Ashish
Gupta, D
Kishore, R
 
Description 14-28
Conformational flexibility of tuftsin molecule is studied using
all-atom based atom-atom potential and systematic search, simulated annealing
molecular dynamics (SAMD) and molecular dynamics (MD) techniques. Latter was
carried out for 650 pico seconds (ps) using AMBER 4 .0 with explicit water in
TIP3P model. Number

of inter-atomic distances and torsional angles were monitored during
SAMD and MD simulation. We found that tuftsin molecule, irrespective of any
starting conformation, assumes highly folded structure with strong electrostatic
interaction between Lys-2 NH3 and Arg-4 carboxylic group and weak hydrogen bond
between Lys- 2 CO and Arg-4 NH atoms. It had distorted 'but stable conformation
close to inverse γ turn.
 
Date 2012-12-30T20:25:21Z
2012-12-30T20:25:21Z
1999-02
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://hdl.handle.net/123456789/15412
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.36(1) [February 1999]