Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
—
Návaznosti výsledku
Projekt
—
Návaznosti
Z - Vyzkumny zamer (s odkazem do CEZ)
Ostatní
Rok uplatnění
2012
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Molecular Modeling
ISSN
1610-2940
e-ISSN
—
Svazek periodika
18
Číslo periodika v rámci svazku
1
Stát vydavatele periodika
DE - Spolková republika Německo
Počet stran výsledku
10
Strana od-do
367-376
Kód UT WoS článku
000298756500035
EID výsledku v databázi Scopus
—