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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00369287%21RIV12-AV0-61388963
rdf:type
n7:Vysledek skos:Concept
dcterms: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.
dcterms: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
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
skos:notation
RIV/61388963:_____/11:00369287!RIV12-AV0-61388963
n7:predkladatel
n19:ico%3A61388963
n4:aktivita
n16:Z n16:P
n4:aktivity
P(GAP208/10/0725), P(LC512), P(LH11020), Z(AV0Z40550506)
n4:cisloPeriodika
4/6
n4:dodaniDat
n13:2012
n4:domaciTvurceVysledku
n12:1136933 n12:7358946
n4:druhVysledku
n20:J
n4:duvernostUdaju
n14:S
n4:entitaPredkladatele
n15:predkladatel
n4:idSjednocenehoVysledku
194166
n4:idVysledku
RIV/61388963:_____/11:00369287
n4:jazykVysledku
n18:eng
n4:klicovaSlova
conformational preferences; quantum-mechanics; gas-phase; simulations; peptides
n4:klicoveSlovo
n5:gas-phase n5:conformational%20preferences n5:quantum-mechanics n5:simulations n5:peptides
n4:kodStatuVydavatele
NL - Nizozemsko
n4:kontrolniKodProRIV
[82DFE3E59A44]
n4:nazevZdroje
Chemical Physics Letters
n4:obor
n10:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
2
n4:projekt
n9:LH11020 n9:LC512 n9:GAP208%2F10%2F0725
n4:rokUplatneniVysledku
n13:2011
n4:svazekPeriodika
503
n4:tvurceVysledku
Vondrášek, Jiří Vymětal, Jiří
n4:wos
000287187800024
n4:zamer
n17:AV0Z40550506
s:issn
0009-2614
s:numberOfPages
4
n6:doi
10.1016/j.cplett.2011.01.030