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- W2082329866 abstract "We present an extended methodology of the quantum mechanical/molecular mechanical framework with Metropolis Monte Carlo method (QM/MM-MC), in which close surrounding solvent molecules are included in QM subsystem to evaluate quantitatively the solvation free energy change. The neutral (N) and zwitterionic (Z) structures of glycine in aqueous solution were optimized in the combination procedure of simulated annealing with MC at MM level and QM/MM-vib geometry optimization. Helmholtz energy change between N and Z forms of glycine in aqueous solution was calculated stepwise with expanded QM/MM-MC method, and the computational result was in good agreement with the experimental value." @default.
- W2082329866 created "2016-06-24" @default.
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- W2082329866 date "2013-09-05" @default.
- W2082329866 modified "2023-10-18" @default.
- W2082329866 title "Helmholtz Energy Change between Neutral and Zwitterionic Forms of Glycine in Aqueous Solution Using Ab Initio Expanded QM/MM-MC with QM Solvent" @default.
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- W2082329866 doi "https://doi.org/10.1246/cl.130412" @default.
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