MOLECULAR FLEXIBILITY IN DRUG DESIGN USING MICROSECOND MOLECULAR DYNAMICS

利用微秒分子动力学的药物设计中的分子灵活性

• 批准号: 8364206
• 负责人: JAMES ANDREW MCCAMMON
• 金额: $ 0.11万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8364206
• 关键词: Biomedical Research; Complex; Development; Disease; Drug Design; Focus Groups; Funding; Grant; High Performance Computing; Membrane Lipids; Molecular; Motion; National Center for Research Resources; One-Step dentin bonding system; Principal Investigator; Process; Proteins; Research; Research Infrastructure; Resources; Source; United States National Institutes of Health; base; cost; drug discovery; flexibility; molecular dynamics; neglect; receptor; simulation

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. The research of the McCammon group focuses on Molecular dynamics (MD) simulations of biomolecular complexes, with a particular emphasis on drug discovery related to neglected diseases. In this proposal we describe three projects aimed at understanding large-scale protein motions and advancing drug-discovery by including receptor flexibility and an accurate description of protein and lipid membrane dynamics. In two of these projects, we will pursue as well methodological development through the use of promising One-Step Perturbation type approaches based on post-processing of such microsecond simulation trajectories.

该子项目是利用资源的众多研究子项目之一 由 NIH/NCRR 资助的中心拨款提供。子项目的主要支持 并且子项目的首席研究员可能是由其他来源提供的， 包括其他 NIH 来源。 子项目可能列出的总成本 代表子项目使用的中心基础设施的估计数量， NCRR 赠款不直接向子项目或子项目工作人员提供资金。 McCammon 小组的研究重点是生物分子复合物的分子动力学 (MD) 模拟，特别强调与被忽视的疾病相关的药物发现。在本提案中，我们描述了三个项目，旨在通过包括受体灵活性以及对蛋白质和脂质膜动力学的准确描述来了解大规模蛋白质运动并推进药物发现。在其中两个项目中，我们将通过使用基于此类微秒模拟轨迹的后处理的有前途的一步扰动类型方法来追求方法开发。