Density Functional Theory for van der Waals Interactions

范德华相互作用的密度泛函理论

• 批准号: 7482117
• 负责人: JING KONG
• 金额: $ 10.32万
• 依托单位: Q-CHEM, INC.
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-09-01 至 2009-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7482117
• 关键词: Algorithms; Arts; Benzene; Binding; Biological; Biological Models; Biology; Chemicals; Chemistry; Code; Complex; DNA; Derivation procedure; Development; Discipline; Electronics; Equation; Evaluation; Foundations; Lead; Methods; Modeling; Molecular; Molecular Biology; Molecular Conformation; Names; Noble Gases; Object Attachment; Phase; Play; Process; Proteins; Public Health; Range; Relative (related person); Research; Research Personnel; Role; Science; Solutions; System; Techniques; Testing; Work; base; biological research; cost; density; dimer; dipole moment; drug discovery; improved; molecular modeling; molecular recognition; programs; quantum chemistry; research and development; theories

DESCRIPTION (provided by applicant): Q-Chem is a state-of-the-art commercial quantum chemistry program that is used to model atomic and molecular processes over a wide range of disciplines, including biology, chemistry, and materials science. Among the quantum chemistry methods, density functional theory (DFT) is perhaps the most widely used, especially in molecular biology, due to its ability to accurately model a wide range of molecular systems with reasonable computational cost. Still, DFT does not include the dispersion correlation effect, or van der Waals interaction, which plays a critical role in the determination of the overall conformations of molecular systems and accordingly, is indispensable in the study of DNA and proteins, molecular recognition, the packing of crystals, etc. We propose to add the ability to accurately model dispersion effects within the DFT framework. Specifically, we will develop and implement self-consistent-field (SCF) and gradient solutions to a recently proposed dispersion model, which has been shown to yield very accurate dispersion coefficients for R-6 and higher order terms with no empirical parameters, and very accurate binding energies for weakly bound systems and relative conformation energies with a damping term of just two empirical parameters. Currently this model cannot be applied in practical studies because it can only be used to calculate molecular energies due to the lack of SCF and gradient algorithms. The successful development and implementation of the model will lead to much more reliable DFT solutions for real chemical and biological problems. PUBLIC HEALTH RELEVANCE: This project aims to develop and implement a very accurate DFT method. DFT is at the core of molecular modeling and is applied widely in biological research/development and in drug discovery. The improved DFT will significantly increase researchers' quality of work and extend the application scope of DFT.

描述（由申请人提供）：Q Chem是一种最先进的商业量子化学计划，用于在广泛的学科上建模原子和分子过程，包括生物学，化学和材料科学。在量子化学方法中，密度功能理论（DFT）可能是最广泛使用的，尤其是在分子生物学中，因为它能够准确地对具有合理计算成本的广泛分子系统建模。尽管如此，DFT仍不包括分散相关效应或范德华相互作用，在确定分子系统的整体构象中起着至关重要的作用，因此，在DNA和蛋白质的研究中，必不可少晶体等。我们建议在DFT框架内添加准确建模分散效应的能力。具体而言，我们将开发和实施最近提出的分散模型的自洽场（SCF）和梯度解决方案，该模型已显示出R-6和没有经验参数的高阶术语的非常准确的分散系数，并且非常非常。弱结合系统和相对构象能的准确结合能，仅具有两个经验参数的阻尼项。目前，该模型不能应用于实践研究，因为由于缺乏SCF和梯度算法，它只能用于计算分子能。该模型的成功开发和实施将为实际的化学和生物学问题提供更可靠的DFT解决方案。 公共卫生相关性：该项目旨在开发和实施一种非常准确的DFT方法。 DFT是分子建模的核心，广泛应用于生物学研究/发育和药物发现。改进的DFT将大大提高研究人员的工作质量并扩大DFT的应用范围。