Watanabe Hiroshi C, Banno Misa, Sakurai Minoru
Research Center for Advanced Science and Technology, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan.
Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501, Japan.
Phys Chem Chem Phys. 2016 Mar 14;18(10):7318-33. doi: 10.1039/c5cp07136d.
Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute of interest, should be treated using a quantum mechanical method. However, conventional quantum mechanics/molecular mechanics (QM/MM) methods cannot handle free QM solvent molecules during molecular dynamics (MD) simulation because of the diffusion problem. To deal with this problem, we have previously proposed an adaptive QM/MM "size-consistent multipartitioning (SCMP) method". In the present study, as the first application of the SCMP method, we demonstrate the reproduction of the infrared spectrum of liquid-phase water, and evaluate the quantum effect in comparison with conventional QM/MM simulations.
溶质 - 溶剂相互作用中的量子效应，如多体效应和偶极 - 诱导偶极，是影响液相中物质红外光谱的关键因素。为了进行精确的光谱评估，除了感兴趣的溶质外，周围的溶剂分子也应采用量子力学方法处理。然而，由于扩散问题，传统的量子力学/分子力学（QM/MM）方法在分子动力学（MD）模拟过程中无法处理自由的量子力学溶剂分子。为了解决这个问题，我们之前提出了一种自适应QM/MM“尺寸一致多划分（SCMP）方法”。在本研究中，作为SCMP方法的首次应用，我们展示了对液相水红外光谱的再现，并与传统的QM/MM模拟相比较评估了量子效应。
