Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations
作者： Miroslav Pospíšil , Petr Kovář , Robert Vácha , Michal Svoboda
DOI: 10.1007/S00894-011-1055-Y
关键词: Betulin 、 Molecule 、 Water environment 、 Hydrogen bond 、 Ab initio 、 Chemistry 、 Ab initio quantum chemistry methods 、 Dihedral angle 、 Computational chemistry 、 Molecular dynamics 、 Physical and Theoretical Chemistry 、 Inorganic chemistry 、 Organic chemistry 、 Computational Theory and Mathematics 、 Catalysis 、 Computer Science Applications
摘要: Ab initio and molecular simulation methods were used in calculations of the neutral individual betulin molecule, simulations to optimize molecule immersed various amounts water. Individual was optimized different force fields find one exhibiting best agreement with ab obtained Gaussian03 program. Dihedral torsions active groups determined for both procedures, related calculated structures compared successfully. The selected field subsequent optimization a water environment, conformational search performed using quench dynamics. total energies its interactions bulk calculated, influence on structure investigated.
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