Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F12%3A10089989" target="_blank" >RIV/00216208:11320/12:10089989 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s00894-011-1055-y" target="_blank" >http://dx.doi.org/10.1007/s00894-011-1055-y</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-011-1055-y" target="_blank" >10.1007/s00894-011-1055-y</a>
Alternative languages
Result language
angličtina
Original language name
Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations
Original language description
Ab initio and molecular simulation methods were used in calculations of the neutral individual betulin molecule, and molecular simulations were used to optimize the betulin molecule immersed in various amounts of water. Individual betulin was optimized in different force fields to find the one exhibiting best agreement with ab initio calculations obtained in the Gaussian03 program. Dihedral torsions of active groups of betulin were determined for both procedures, and related calculated structures were compared successfully. The selected force field was used for subsequent optimization of betulin in a water environment, and a conformational search was performed using quench molecular dynamics. The total energies of betulin and its interactions in waterbulk were calculated, and the influence of water on betulin structure was investigated.
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
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Modeling
ISSN
1610-2940
e-ISSN
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Volume of the periodical
18
Issue of the periodical within the volume
1
Country of publishing house
DE - GERMANY
Number of pages
10
Pages from-to
367-376
UT code for WoS article
000298756500035
EID of the result in the Scopus database
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