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

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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	The DF-LCCSD(T0) correction of the .fi./.psi. force field dihedral parameters significantly influences the free energy profile of the alanine dipeptide The DF-LCCSD(T0) correction of the .fi./.psi. force field dihedral parameters significantly influences the free energy profile of the alanine dipeptide (en)
skos:prefLabel	The DF-LCCSD(T0) correction of the .fi./.psi. force field dihedral parameters significantly influences the free energy profile of the alanine dipeptide The DF-LCCSD(T0) correction of the .fi./.psi. force field dihedral parameters significantly influences the free energy profile of the alanine dipeptide (en)
skos:notation	RIV/61388963:_____/11:00369287!RIV12-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/10/0725), P(LC512), P(LH11020), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	4/6
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Vymětal, Jiří Vondrášek, Jiří
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	194166
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00369287
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	conformational preferences; quantum-mechanics; gas-phase; simulations; peptides (en)
http://linked.open.../riv/klicoveSlovo	conformational preferences gas-phase peptides quantum-mechanics simulations
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[82DFE3E59A44]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Systematic mapping of the conformational space of short peptides through molecular dynamics simulation - a way to understanding of protein structure formation. Studium mezimolekulových interakcí v molekulových krystalech a proteinech
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	503
http://linked.open...iv/tvurceVysledku	Vondrášek, Jiří Vymětal, Jiří
http://linked.open...ain/vavai/riv/wos	000287187800024
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0009-2614
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2011.01.030

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