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: 8171820
• 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: 2010
• 资助国家: 美国
• 起止时间: 2010-08-01 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8171820
• 关键词: Biological; Computer Retrieval of Information on Scientific Projects Database; Computing Methodologies; Disease; Funding; Grant; 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; 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 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 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 生物系统的理论研究允许在原子水平的细节上开发结构-功能关系，包括与难以实验研究的高能状态相关的贡献。这样的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，最终导致开发针对这种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的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性质的原子细节与其生物活性联系起来，以及3）应用计算方法来鉴定和优化具有潜在作用的化合物作为蛋白质治疗的抑制剂。