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.

该副本是利用资源的众多研究子项目之一 由NIH/NCRR资助的中心赠款提供。对该子弹的主要支持 而且，副投影的主要研究员可能是其他来源提供的 包括其他NIH来源。 列出的总费用可能 代表subproject使用的中心基础架构的估计量， NCRR赠款不直接向子弹或副本人员提供的直接资金。 生物系统的理论研究允许在原子层的细节上建立结构功能关系，包括与难以通过实验研究的高能状态相关的贡献。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和药理学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环境的结构和动力学性质的原子详细信息联系起来，并将其生物学活性的生物学方法和3）应用于对识别和优化的构成的构成方法，以实现构成的作用，以实现构成的构成，以实现构成的作用，以实现构成的构成方法，以实现构成的作用，以实现构成的作用，以实现构成的构成方法，以实现对生物学活性的作用。 兴趣。