A recent review (Acc. Chem. Res. 2010, 43:142-151) examined our use and development of a combined quantum and molecular mechanical (QM/MM) technique for modelling organic and enzymatic reactions. Advances included the PDDG/PM3 semiempirical QM (SQM) method, computation of multi-dimensional potentials of mean force (PMF), incorporation of on-the-fly QM in Monte Carlo simulations, and a polynomial quadrature method for rapidly treating proton-transfer reactions. The current article serves as a follow up on our progress. Highlights include new reactions, alternative SQM methods, a polarizable OPLS force field, and novel solvent environments, e.g., "on water" and room temperature ionic liquids. The methodology is strikingly accurate across a wide range of condensed-phase and antibody-catalyzed reactions including substitution, decarboxylation, elimination, isomerization, and pericyclic classes. Comparisons are made to systems treated with continuum-based solvents and ab initio or density functional theory (DFT) methods. Overall, the QM/MM methodology provides detailed characterization of reaction paths, proper configurational sampling, several advantages over implicit solvent models, and a reasonable computational cost.

中文翻译：

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量子和分子力学（QM / MM）蒙特卡洛技术，用于建模固相反应。

最近的评论（Acc。Chem。Res。2010，43：142-151）检查了我们对有机和酶促反应建模的量子和分子力学（QM / MM）组合技术的使用和开发。进展包括PDDG / PM3半经验QM（SQM）方法，平均力多维势（PMF）的计算，实时QM纳入Monte Carlo模拟以及用于快速处理质子转移的多项式正交方法反应。当前的文章是对我们的进展的后续。重点包括新的反应，替代的SQM方法，可极化的OPLS力场以及新颖的溶剂环境，例如“在水上”和室温离子液体。该方法在各种浓缩相和抗体催化的反应（包括取代，脱羧，消除，异构化和周环类。对使用基于连续介质的溶剂和从头算或密度泛函理论（DFT）方法处理的系统进行了比较。总体而言，QM / MM方法提供了反应路径的详细表征，正确的配置采样，相对于隐式溶剂模型的多项优势以及合理的计算成本。