creators_name: Kothekar, V
creators_name: Ganguly, Ashish
creators_name: Gupta, D
creators_name: Kishore, Raghuvansh
type: article
datestamp: 2012-01-31 08:42:56
lastmod: 2015-07-22 03:57:52
metadata_visibility: show
title: Theoretical study of conformational flexibility of tuftsin in vacuum and in aqueous environment.
ispublished: pub
subjects: QR
full_text_status: none
note: Copyright of this article belongs to NISCAIR
abstract: 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 gamma turn.
date: 1999-02
date_type: published
publication: Indian journal of biochemistry & biophysics
volume: 36
number: 1
publisher: NISCAIR
pagerange: 14-28
refereed: TRUE
issn: 0301-1208
related_url_type: pub
citation:   Kothekar, V and Ganguly, Ashish and Gupta, D and Kishore, Raghuvansh  (1999) Theoretical study of conformational flexibility of tuftsin in vacuum and in aqueous environment.  Indian journal of biochemistry & biophysics, 36 (1).  pp. 14-28.  ISSN 0301-1208