Density Functional Theory for van der Waals Interactions

范德华相互作用的密度泛函理论

基本信息

批准号：
8326395
负责人：
JING KONG
金额：
$ 9.52万
依托单位：
Q-CHEM, INC.
依托单位国家：
美国
项目类别：
财政年份：
2008
资助国家：
美国
起止时间：
2008-09-01 至 2013-08-31
项目状态：
已结题

项目摘要

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. Despite its wide use, 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. In Phase I of this project, we developed an efficient SCF and nuclear gradient solution for a density functional dispersion model called XDM, and demonstrated that it corrected some of the failures of current DFT methods in structural and energetic studies. In this Phase II proposal, we plan to incorporate dispersion of the XDM model into all the major aspects of DFT applications, including energetic and structural calculations of both ground and excited electronic states, with further improved accuracy. To demonstrate the utility of the DFT-XDM approach for modeling systems of biological interest, we will investigate two challenging molecular processes, namely the binding process of cisplatin to DNA, and electronic transitions in photoactive yellow protein (PYP). Cisplatin is widely used in chemotherapy, and photoactive yellow protein is a widely studied photoreceptor that is key to understanding signal transduction. As we will show, the successful development and implementation of the DFT-XDM model proposed here will lead to much more accurate DFT solutions. 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 是一个最先进的商业量子化学程序，用于对生物学、化学和材料科学等广泛学科的原子和分子过程进行建模。在量子化学方法中，密度泛函理论（DFT）可能是应用最广泛的，尤其是在分子生物学中，因为它能够以合理的计算成本准确地模拟各种分子系统。尽管 DFT 用途广泛，但它不包括色散相关效应或范德华相互作用，而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、分子识别等研究中是不可或缺的。在该项目的第一阶段，我们为称为 XDM 的密度泛函色散模型开发了一种高效的 SCF 和核梯度解决方案，并证明它纠正了当前 DFT 方法在结构和能量方面的一些失败。研究。在第二阶段提案中，我们计划将 XDM 模型的色散纳入 DFT 应用的所有主要方面，包括基态和激发电子态的能量和结构计算，并进一步提高精度。为了证明 DFT-XDM 方法在生物系统建模中的实用性，我们将研究两个具有挑战性的分子过程，即顺铂与 DNA 的结合过程，以及光活性黄色蛋白 (PYP) 中的电子跃迁。顺铂广泛用于化疗，光活性黄色蛋白是一种广泛研究的光感受器，是理解信号转导的关键。正如我们将展示的，此处提出的 DFT-XDM 模型的成功开发和实施将带来更准确的 DFT 解决方案。公共卫生相关性：该项目旨在开发和实施非常准确的 DFT 方法。 DFT 是分子建模的核心，广泛应用于生物研究/开发和药物发现。改进后的DFT将显着提高研究人员的工作质量并扩展DFT的应用范围。