Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations
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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.
KeywordBetulin Molecular simulation Ab initio calculation Hydrogen bond
The work was performed thanks to the financial support of the Ministry of Industry and Trade of the Czech Republic project number: FT-TA/027 and maintenance technical support from the Ministry of Education, Youth and Sports of the Czech Republic (Project MSM 0021620835).
- 33.Achem-Achremowicz J, Kępczyńska E, Zylewski M, Janeczko Z (2009) Biomed Chromatogr 24:261–267Google Scholar
- 39.Şoica CM, Peev CI, Ciurlea S, Ambrus R, Dehelean C (2010) Farmacia 58:611–619Google Scholar
- 40.Falamaş A, Pînzaru SC, Chiş V, Dehelean C (2010) J Mol Struct. doi: 10.1016/j.molstruc.2010.11.044
- 41.Frisch MJ et al (2004) Gaussian 03, Revision C.02. Gaussian Inc, Wallingford CTGoogle Scholar
- 42.Lindahl E, Hess B, van der Spoel D (2001) J Mol Model 7:306–317Google Scholar
- 43.Accelrys Software Inc, Cerius Modeling Environment, Release 4.5/Material Studio Modeling Environment, Release 4.5 (2003) Accelrys Software Inc, San DiegoGoogle Scholar
- 54.Comba P, Hambley TW (1995) Molecular modelling of inorganic compounds. VCH, WeinheimGoogle Scholar