Novel approach to obtain enzymatic reaction mechanisms on the free energy surface

大多数反应可以在分子组装中观察到，如液体或生物系统。为了设计新的功能分子，有必要进行理论研究，以探索隐藏的分子间相互作用。在这项研究中，新的理论方法和计算程序已经开发出来。与昂贵的量子力学计算相比，可以非常快速地评估分子的合理电荷极化。利用我们的技术，可以获得分子组装中的优化反应路径，并为功能分子设计的未来发展提供了令人印象深刻的前景。

Most of the reactions can be observed in the molecular assembly such as liquid or biological systems. In order to design new functional molecules, the theoretical investigations are necessary to explore hidden inter-molecular interactions. In this research, new theoretical approaches and a computational program have been developed. Reasonable charge polarization of the molecules can be evaluated very quickly compared to the expensive quantum mechanical calculation. Using our techniques, the optimized reaction path in the molecular assemble can be obtained, and the impressive future development of the functional molecular design are provided.