ATOMIC DETAIL INVESTIGATIONS OF THE STRUCTURAL AND DYNAMIC PROPERTIES OF BIOLOG

生物结构和动态特性的原子细节研究

• 批准号: 8364242
• 负责人: ALEXANDER D MACKERELL
• 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/8364242
• 关键词: Biological; Biomedical Research; Computing Methodologies; Disease; Funding; Grant; High Performance Computing; Investigation; Knowledge; Lead; Methods; National Center for Research Resources; Physiological Processes; Principal Investigator; Property; Research; Research Infrastructure; Resources; Source; Structure-Activity Relationship; Theoretical Studies; United States National Institutes of Health; base; biological systems; cost; inhibitor/antagonist; interest; therapeutic protein; therapy development

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. Theoretical studies of biological systems allow for structure-function relationships to be developed at an atomic-level of detail, including contributions associated with high-energy states difficult to study experimentally. Such knowledge can lead to a better understanding of a variety of physiological processes, including those associated with disease states, ultimately leading to the development of treatments for such disease states. The general objectives of the present proposal are 1) to extend the applicability and accuracy of empirical force field based theoretical studies of biological and pharmacological molecules, 2) apply theoretical methods to relate atomic details of the structural and dynamical properties of biomolecules to their biological activity and 3) apply computational methods for the identification and optimization of compounds with the potential to act as inhibitors for proteins of therapeutic interest.

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。 生物系统的理论研究允许在原子级细节上发展结构-功能关系，包括与难以通过实验研究的高能态相关的贡献。这些知识可以导致更好地理解各种生理过程，包括与疾病状态相关的生理过程，最终导致开发针对此类疾病状态的治疗方法。本提案的总体目标是 1) 扩展基于经验力场的生物和药理学分子理论研究的适用性和准确性，2) 应用理论方法将生物分子的结构和动力学特性的原子细节与其生物活性联系起来3) 应用计算方法来识别和优化具有治疗意义的蛋白质抑制剂潜力的化合物。