Number of the records: 1

On the Role of London Dispersion Forces in Biomolecular Structure Determination

SYSNO ASEP	0367999
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	On the Role of London Dispersion Forces in Biomolecular Structure Determination
Author(s)	Kolář, Michal (UOCHB-X)_{RID, ORCID} Kubař, T. (DE) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	3
Source Title	Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106 Roč. 115, č. 24 (2011), s. 8038-8046
Number of pages	9 s.
Language	eng - English
Country	US - United States
Keywords	dispersion interaction ; DNA ; molecular dynamics
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	GAP208/11/0295 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000291709500038
DOI	10.1021/jp202878d
Annotation	A DNA dodecamer and the methyladenine...methylthymine complex in aqueous environment have been studied by means of molecular dynamics simulation, with a modified force field accounting for the hypothetical absence of London dispersion forces. While the hydrophobic effect of the solvent accounts for the sufficient stabilization of the complex, the appearance of the native biomolecular conformation is attributed to the London dispersion forces. Thus, the London dispersion seems to provide the native structure of a biomolecular complex with the largest additional stabilization, preferring it among several possible aggregated structures. The observations are affected by the construction of the modified force field, and this effect is discussed thoroughly as well as the description of nonbonded interactions with the current biomolecular force fields.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2012

Number of the records: 1