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The DF-LCCSD(T0) correction of the .fi./.psi. force field dihedral parameters significantly influences the free energy profile of the alanine dipeptide

SYSNO ASEP	0369287
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	The DF-LCCSD(T0) correction of the .fi./.psi. force field dihedral parameters significantly influences the free energy profile of the alanine dipeptide
Author(s)	Vymětal, Jiří (UOCHB-X)_{RID, ORCID} Vondrášek, Jiří (UOCHB-X)_{RID, ORCID}
Number of authors	2
Source Title	Chemical Physics Letters. - : Elsevier - ISSN 0009-2614 Roč. 503, 4/6 (2011), s. 301-304
Number of pages	4 s.
Language	eng - English
Country	NL - Netherlands
Keywords	conformational preferences ; quantum-mechanics ; gas-phase ; simulations ; peptides
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GAP208/10/0725 GA ČR - Czech Science Foundation (CSF)
	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	LH11020 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000287187800024
DOI	10.1016/j.cplett.2011.01.030
Annotation	The conformational behavior of small peptides is mostly dictated by backbone rigidity, in which the phi/psi torsions seem to play the most important role. We show that ab initio-based corrections of the torsion parameters in the FF-FOM force field determined by the DF-LCCSD(T0) method significantly influence the quality and minimum localization on the 2D free energy surface of the alanine dipeptide (AD) along the phi and psi coordinates of the backbone torsion angles. The populations of the individual conformers are in good agreement with the experimental results published recently on the AD through an analysis of the amide III band and the Raman skeletal vibrations. (C) 2011 Elsevier B.V. All rights reserved.
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