Instituto de Química , Universidade Federal do Rio Grande do Sul , Avenida Bento Gonçalves 9500 , CEP 91501-970 Porto , Alegre , Brazil.
Institut für Physik , Humboldt-Universität zu Berlin , Newtonstrasse 15 , 12489 , Berlin , Germany.
J Chem Theory Comput. 2018 Sep 11;14(9):4884-4900. doi: 10.1021/acs.jctc.8b00218. Epub 2018 Aug 15.
A selection of several aromatic molecules, representative of the important class of heterocyclic compounds, has been considered for testing and validating an automated Force Field (FF) parametrization protocol, based only on Quantum Mechanical data. The parametrization is carried out separately for the intra- and intermolecular contributions, employing respectively the Joyce and Picky software packages, previously implemented and refined in our research group. The whole approach is here automated and integrated with a computationally effective yet accurate method, devised very recently ( J. Chem.
Comput., 2018, 14, 543-556) to evaluate a large number of dimer interaction energies. The resulting quantum mechanically derived FFs are then used in extensive molecular dynamics simulations, in order to evaluate a number of thermodynamic, structural, and dynamic properties of the heterocycle's gas and liquid phases. The comparison with the available experimental data is good and furnishes a validation of the presented approach, which can be confidently exploited for the design of novel and more complex materials.
选择了几种芳香族分子，它们代表了重要的杂环化合物类，用于测试和验证仅基于量子力学数据的自动化力场 (FF) 参数化方案。参数化分别针对分子内和分子间贡献进行，分别使用 Joyce 和 Picky 软件包，这些软件包是我们研究小组之前实现和改进的。整个方法在这里被自动化，并与最近设计的一种计算有效的但准确的方法集成在一起（J. Chem。Theory: Comput.，2018，14，543-556），以评估大量二聚体相互作用能。然后，使用从量子力学中得出的这些力场在广泛的分子动力学模拟中，以评估杂环的气相和液相的许多热力学、结构和动力学性质。与可用的实验数据的比较是良好的，并提供了对所提出的方法的验证，该方法可以有信心地用于设计新型和更复杂的材料。
