Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics,International Journal of Quantum Chemistry

当前位置： X-MOL 学术 › Int. J. Quantum Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-08-21 , DOI: 10.1002/qua.26414
Hiroya Nakata ₁ , Dmitri G. Fedorov ₂

Affiliation

Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree‐Fock and density functional theory. The importance of the orbital response terms is demonstrated. The role of electrostatic embedding upon molecular vibrations is analyzed, comparing force field and quantum mechanical treatments for an ionic liquid and a solvated protein. The method is applied for 100 protein conformations sampled in molecular dynamics (MD) to take into account the complexity of a flexible protein structure in solution, and a good agreement with experimental data is obtained: Frequencies from an experimental infrared (IR) spectrum are reproduced within 17 cm⁻¹.

中文翻译：

碎片分子轨道法与分子力学相结合的解析能量一阶和二阶导数。

在Hartree-Fock和密度泛函理论的层面上，针对静电嵌入方案中与分子力学相联系的碎片分子轨道方法，开发了能量的解析一阶和二阶导数。证明了轨道响应项的重要性。分析了静电嵌入在分子振动中的作用，比较了离子液体和溶剂化蛋白质的力场和量子力学处理。该方法适用于在分子动力学（MD）中采样的100种蛋白质构象，以考虑到溶液中灵活的蛋白质结构的复杂性，并且与实验数据具有良好的一致性：从实验红外（IR）光谱中再现频率在17 cm ^-1之内。

更新日期：2020-08-21

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南