Fully Polarizable Multiconfigurational Self-Consistent Field/Fluctuating Charges Approach.

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2024-11-26 Epub Date: 2024-11-12 DOI:10.1021/acs.jctc.4c01125

Chiara Sepali, Linda Goletto, Piero Lafiosca, Matteo Rinaldi, Tommaso Giovannini, Chiara Cappelli

引用次数: 0

Abstract

A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable fluctuating charges (FQ) force field is presented. The resulting MCSCF/FQ approach is validated by exploiting the CASSCF scheme through application to compute vertical excitation energies of formaldehyde and para-nitroaniline in aqueous solution. The procedure is integrated with molecular dynamics simulations to capture the solute's conformational changes and the dynamic aspects of solvation. Comparative analysis with alternative solvent models, gas-phase calculations, and experimental data provides insights into the model's accuracy in reproducing solute-solvent molecular interactions and spectral signals.

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全极化多构型自洽场/波动电荷方法。

本文介绍了一种基于多构型自洽场（MCSCF）方法和经典原子极化波动电荷（FQ）力场耦合的多尺度模型。通过利用 CASSCF 方案计算水溶液中甲醛和对硝基苯胺的垂直激发能，验证了由此产生的 MCSCF/FQ 方法。该程序与分子动力学模拟相结合，以捕捉溶质的构象变化和溶解的动态方面。通过与其他溶剂模型、气相计算和实验数据的对比分析，可以深入了解该模型在再现溶质-溶剂分子相互作用和光谱信号方面的准确性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.