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| - Hybrid ab Initio QM/MM Simulation of N-Methylacetamide in Aqueous Solution
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| - Combined quantum mechanical and molecular mechanical (QM/MM)simulations of N-methylacetamide inaqueous solution have been carried out to investigate the chargepolarization of the solute and to explore thefeasibility of hybrid QM/MM calculations using ab initio methods.In the present study, the ab initio Hartree−Fock theory along with the 3-21G basis set was used in the quantummechanical calculations. Statisticalmechanical Monte Carlo approach was then applied in molecularmechanical simulations, employing theempirical TIP3P model for water. Comparisons with results obtainedfrom the hybrid semiempirical Austinmodel 1 (AM1)/TIP3P and Jorgensen's OPLS (optimized potential forliquid simulations) potential weremade, and a good accord among the three methods has been obtained.The solute charge polarization wasanalyzed through population analyses and determination of polarizationenergies. We found that the polarizationeffects contribute 10−15% to the total solute−solvent interactionenergy for N-methylacetamide in water.
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