Sequential Monte Carlo quantum mechanics S-MC/QM

The analysis of the properties of mesityl oxide in aqueous solution was based on the continuous and discrete models of the solvent. Here, we used the polarizable continuum model (PCM) [32, 33], and for the discrete model of the solvent, we performed the sequential use of quantum mechanics and molecular mechanics methods, S-QM/MM [20, 21]. In the S-QM/MM procedure, initially the liquid-phase configurations are sampled from molecular simulations, and after statistical analysis, only configurations with less than 10 % of statistical correlation are selected and submitted to quantum mechanical calculations. In our study, we used the Monte Carlo method (MC) with... 

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