COMPUTATIONAL STUDY OF LIGAND PROTEIN INTERACTION: HIV STRUCT BASED DRUG DESIGN

配体蛋白相互作用的计算研究：基于 HIV 结构的药物设计

• 批准号: 6347887
• 负责人: Jian Wang
• 金额: $ 0.03万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-07-01 至 2001-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6347887
• 关键词: bioengineering /biomedical engineering; biological products; biomaterials; biomedical resource; connective tissue; health care; oral pharyngeal

Computationally efficient estimation of ligand-binding energy is still a challenge in the drug-discovery process. We have developed a protocol, termed as linear free energy response method, to estimate ligand-protein interaction energy. This method can speed up the calculation by about a factor of 10 with respect to free energy perturbation method. This method has been applied to HIV-complexes and biotin-complexes and encouraging results have been obtained. We are currently expanding this research by validating this method by applying it to other systems and improving this protocol by using continuum solvation models.

配基结合能的计算效率估计是 在药物发现过程中，这仍然是一个挑战。我们已经开发出一种 协议，称为线性自由能响应法，用于估计 配基-蛋白质相互作用能。这种方法可以加快 关于自由能按约10倍的系数计算 摄动法。该方法已应用于HIV复合体的研究 和生物素-络合物，并取得了令人鼓舞的结果。我们 目前正在通过验证这一方法来扩展这项研究 将其应用于其他系统，并通过使用 连续统溶剂化模型。