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: 7956073
• 负责人: ALEXANDER D MACKERELL
• 金额: $ 0.08万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2010-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7956073
• 关键词: Biological; Biomedical Research; Computer Retrieval of Information on Scientific Projects Database; Computing Methodologies; Disease; Funding; Grant; High Performance Computing; Institution; Investigation; Knowledge; Lead; Methods; Physiological Processes; Property; Research; Research Personnel; Resources; Source; Structure-Activity Relationship; Theoretical Studies; United States National Institutes of Health; base; biological systems; inhibitor/antagonist; interest; macromolecule; therapeutic protein; therapy development

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. Theoretical studies of biological systems allow for information on atomic-level contributions to structure-function relationships, including high-energy states difficult to study experimentally, to be obtained. 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 macromolecules 2) apply theoretical methods to relate atomic details of the structural and dynamic properties of biomolecules to their biological activity and 3) apply computational methods for the identification of compounds with the potential to act as inhibitors for proteins of therapeutic interest.

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此可以在其他清晰的条目中代表。列出的机构是 对于中心，这不一定是调查员的机构。 生物系统的理论研究允许有关对结构功能关系的原子水平贡献的信息，包括难以实验研究的高能量状态。这种知识可以更好地了解各种生理过程，包括与疾病状态相关的过程，最终导致了这种疾病状态的治疗。本提案的一般目标是1）扩展基于经验力场的生物学大分子的理论研究的适用性和准确性2）使用理论方法将生物分子的结构和动力学特性的原子细节联系起来，并将其生物学活性的结构和动力学特性用于其生物学活动，并将计算方法应用于对蛋白质的兴趣来对其进行兴趣，以对其进行兴趣。