ATOMIC DETAIL INVESTIGATIONS OF THE STRUCTURAL AND DYNAMIC PROPERTIES OF BIOLOG

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 生物系统的理论研究允许在原子级别的细节上发展结构-功能关系，包括与难以通过实验研究的高能态相关的贡献。这些知识可以更好地理解各种生理过程，包括与疾病状态相关的过程，最终导致开发针对这种疾病状态的治疗方法。本建议的总体目标是1)扩展基于经验力场的生物和药理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)应用计算方法来识别和优化具有潜在治疗意义的蛋白质的抑制剂的化合物。

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.