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Titolo:
Theoretical study of conformational flexibility of tuftsin in vacuum and in aqueous environment
Autore:
Kothekar, V; Ashish; Gupta, D; Kishore, R;
Indirizzi:
All India Inst Med Sci, Dept Biophys, New Delhi 110029, India All India Inst Med Sci New Delhi India 110029 s, New Delhi 110029, India Inst Microbial Technol, Chandigarh 160014, India Inst Microbial Technol Chandigarh India 160014 Chandigarh 160014, India
Titolo Testata:
INDIAN JOURNAL OF BIOCHEMISTRY & BIOPHYSICS
fascicolo: 1, volume: 36, anno: 1999,
pagine: 14 - 28
SICI:
0301-1208(199902)36:1<14:TSOCFO>2.0.ZU;2-K
Fonte:
ISI
Lingua:
ENG
Soggetto:
PHAGOCYTOSIS-STIMULATING PEPTIDE; LYS-PRO-ARG; MOLECULAR-DYNAMICS; ANALOGS; TETRAPEPTIDE; SIMULATIONS; WATER;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Citazioni:
36
Recensione:
Indirizzi per estratti:
Indirizzo: Kothekar, V All India Inst Med Sci, Dept Biophys, New Delhi 110029, India All India Inst Med Sci New Delhi India 110029 110029, India
Citazione:
V. Kothekar et al., "Theoretical study of conformational flexibility of tuftsin in vacuum and in aqueous environment", I J BIOCH B, 36(1), 1999, pp. 14-28

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.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 30/10/20 alle ore 00:09:59