Institution of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.
Phys Chem Chem Phys. 2021 Jan 28;23(3):1956-1966. doi: 10.1039/d0cp05503d.
Coarse-grained (CG) molecular dynamics are powerful tools to access a mesoscopic phenomenon and simultaneously record microscopic details, but currently the CG force fields (FFs) are still limited by low parameterization efficiency and poor accuracy especially for polar molecules. In this work, we developed a Meta-Multilinear Interpolation Parameterization (Meta-MIP) algorithm to optimize the CG FFs for alcohols. This algorithm significantly boosts parameterization efficiency by constructing on-the-fly local databases to cover the global optimal parameterization path. In specific, an alcohol molecule is mapped to a heterologous model composed of an OH bead and a hydrocarbon portion which consists of alkane beads representing two to four carbon atoms. Non-bonded potentials are described by soft Morse functions that have no tail-corrections but can still retain good continuities at truncation distance. Nearly all of the properties in terms of density, heat of vaporization, surface tension, and solvation free energy for alcohols predicted by the current FFs deviate from experimental values by less than 7%. This Meta-MIP algorithm can be readily applied to force field development for a wide variety of molecules or functional groups, in many situations including but not limited to CG FFs.
粗粒化（CG）分子动力学是一种强大的工具，可以用于研究介观现象并同时记录微观细节，但目前 CG 力场（FF）仍然受到低参数化效率和较差准确性的限制，尤其是对于极性分子。在这项工作中，我们开发了一种元多线性插值参数化（Meta-MIP）算法，用于优化醇类的 CGFF。该算法通过构建实时局部数据库来显著提高参数化效率，从而覆盖全局最优参数化路径。具体来说，将醇分子映射到由 OH 珠和烃部分组成的异质模型，其中烃部分由代表两个到四个碳原子的烷烃珠组成。非键相互作用势能由软 Morse 函数描述，该函数没有尾部修正，但在截断距离处仍能保持良好的连续性。目前的 FF 预测的醇类的密度、蒸发焓、表面张力和溶剂化自由能等几乎所有性质与实验值的偏差都小于 7%。这种 Meta-MIP 算法可以很容易地应用于各种分子或官能团的力场开发，在许多情况下包括但不限于 CGFF。
