Potential Energy Surfaces Sampled in Cremer-Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules.
Potential Energy Surfaces Sampled in Cremer-Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules.
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DOI：
10.1021/acs.jpca.3c00095
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发表时间：
2023-03
期刊：
影响因子：
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通讯作者：
Evangelia Charvati;Huai Sun
中科院分区：
文献类型：
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作者：
Evangelia Charvati;Huai Sun
环状部分的复杂构象影响分子的物理和化学性质。在这项工作中，我们选择了22个分子的四，五，和六元环，并进行了彻底的构象采样使用Cremer-Pople坐标。考虑到对称性，我们得到了1504个四元环，5576个五元环和13509个六元环的构象结构。所有众所周知的和许多不太知名的构象为每个分子进行了鉴定。我们表示的势能面（PES）通过拟合的数据，以共同的分析力场（FF）的功能形式。我们发现PES的一般特征可以用基本的FF泛函形式来描述;然而，通过包括扭转键和扭转角耦合项，可以显着提高表示的准确性。最佳拟合产生的R平方（R2）值接近1.0，能量的平均绝对误差小于0.3千卡/摩尔。
The complex conformations of the cyclic moieties impact the physical and chemical properties of molecules. In this work, we chose 22 molecules of four-, five-, and six-membered rings and performed a thorough conformational sampling using Cremer-Pople coordinates. With consideration of symmetries, we obtained a total of 1504 conformational structures for four-membered, 5576 for five-membered, and 13509 for six-membered rings. All well-known and many less well-known conformers for each molecule were identified. We represented the potential energy surfaces (PESs) by fitting the data to common analytical force field (FF) functional forms. We found that the general features of PESs can be described by the essential FF functional forms; however, the accuracy of representation can be improved remarkably by including the torsion-bond and torsion-angle coupling terms. The best fit yields R-squared (R2) values close to 1.0 and mean absolute errors in energy less than 0.3 kcal/mol.