ATOMIC DETAIL INVESTIGATIONS OF THE STRUCTURAL AND DYNAMIC PROPERTIES OF BIOLOG

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 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。

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.