Abstract:
: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 water bulk were calculated, and the influence of water on betulin structure was investigated.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Pospíšil M,Kovář P,Vácha R,Svoboda Mdoi
10.1007/s00894-011-1055-ysubject
Has Abstractpub_date
2012-01-01 00:00:00pages
367-76issue
1eissn
1610-2940issn
0948-5023journal_volume
18pub_type
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