The DF-LCCSD(T0) correction of the .fi./.psi. force field dihedral parameters significantly influences the free energy profile of the alanine dipeptide
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00369287" target="_blank" >RIV/61388963:_____/11:00369287 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.cplett.2011.01.030" target="_blank" >http://dx.doi.org/10.1016/j.cplett.2011.01.030</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2011.01.030" target="_blank" >10.1016/j.cplett.2011.01.030</a>
Alternative languages
Result language
angličtina
Original language name
The DF-LCCSD(T0) correction of the .fi./.psi. force field dihedral parameters significantly influences the free energy profile of the alanine dipeptide
Original language 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
503
Issue of the periodical within the volume
4
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
301-304
UT code for WoS article
000287187800024
EID of the result in the Scopus database
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