RAPID AND RIGOROUS BINDING AFFINITY COMPUTATION

快速、严格的结合亲和力计算

• 批准号: 7723263
• 负责人: Frederick Martin Ytreberg
• 金额: $ 0.05万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-08-01 至 2009-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7723263
• 关键词: Affinity; Binding; Biophysics; Computer Retrieval of Information on Scientific Projects Database; Drug Design; Funding; Goals; Grant; Institution; Methodology; Methods; Molecular; Paper; Peer Review; Publishing; Purpose; Research; Research Personnel; Resources; Screening procedure; Solid; Source; Statistical Mechanics; United States National Institutes of Health; novel; novel strategies; simulation; virtual

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Current approaches for computing binding affinities (deltaG) require very long simulation. Thus, such methods are not feasible for use in drug design, where virtual screening of compounds is important. The purpose of the proposed project is to investigate novel approaches for deltaG computation, the eventual goal being very fast and accurate estimation of binding affinities. The investigator has a solid background in statistical mechanics and computational molecular biophysics, and has recently published five peer-reviewed papers on novel deltaG methodologies.

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