Kovalenko Andriy, Gusarov Sergey
National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada.
Phys Chem Chem Phys. 2018 Jan 31;20(5):2947-2969. doi: 10.1039/c7cp05585d.
In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science. Multiscale methods framework yields dramatically improved accuracy, efficiency, and applicability by coupling models and methods on different scales. This field benefits many areas of research and applications by providing fundamental understanding and predictions. It could also play a particular role in commercialization by guiding new developments and by allowing quick evaluation of prospective research projects. We employ molecular theory of solvation which allows us to accurately introduce the effect of the environment on complex nano-, macro-, and biomolecular systems. The uniqueness of this method is that it can be naturally coupled with the whole range of computational chemistry approaches, including QM, MM, and coarse graining.
在这项工作中，我们将探讨现代材料和生物分子科学中不同时间和长度尺度下计算化学方法的自洽场耦合的不同方面。多尺度方法框架通过在不同尺度上耦合模型和方法，显著提高了准确性、效率和适用性。该领域通过提供基本的理解和预测，使许多研究和应用领域受益。它还可以通过指导新的发展以及允许对潜在研究项目进行快速评估，在商业化中发挥特殊作用。我们采用溶剂化分子理论，这使我们能够准确地引入环境对复杂的纳米、宏观和生物分子系统的影响。这种方法的独特之处在于，它可以自然地与包括量子力学（QM）、分子力学（MM）和粗粒化在内的整个计算化学方法范围相结合。
