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Loss of dispersion energy changes the stability and folding/unfolding equilibrium of the Trp-Cage protein

SYSNO ASEP	0324791
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Loss of dispersion energy changes the stability and folding/unfolding equilibrium of the Trp-Cage protein
Title	Ztráta disperzní energie má vliv na stabilitu a nativní/denaturovaný rovnovážný stav Trp-Cage proteinu
Author(s)	Černý, Jiří (BTO-N)_{RID, ORCID} Vondrášek, Jiří (UOCHB-X)_{RID, ORCID} Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	3
Source Title	Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106 Roč. 113, č. 16 (2009), s. 5657-5660
Number of pages	4 s.
Language	eng - English
Country	US - United States
Keywords	Trp-Cage protein ; dispersion energy ; protein folding
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	GA203/06/1727 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
	AV0Z50520701 - BTO-N (2007-2013)
UT WOS	000265269100038
DOI	10.1021/jp9004746
Annotation	The structure of proteins as well as their folding/unfolding equilibrium are commonly attributed to H-bonding and hydrophobic interactions. We have used the molecular dynamic simulations in an explicit water environment based on the standard empirical potential as well as more accurately (and thus also more reliably) on the QM/MM potential. The simulations where the dispersion term was suppressed have led to a substantial change of the tryptophan-cage protein structure (unfolded structure). This structure cannot fold without the dispersion energy term, whereas, if it is covered fully, the system finds its native structure relatively quickly.
Workplace	Institute of Biotechnology
Contact	Monika Kopřivová, Monika.Koprivova@ibt.cas.cz, Tel.: 325 873 700
Year of Publishing	2009

Number of the records: 1