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Computer Simulations of Protein Structure and Dynamics

蛋白质结构和动力学的计算机模拟

基本信息

批准号：
8729487
负责人：
Ronald Levy
金额：
$ 31.2万
依托单位：
TEMPLE UNIV OF THE COMMONWEALTH
依托单位国家：
美国
项目类别：
财政年份：
1982
资助国家：
美国
起止时间：
1982-06-01 至 2015-08-31
项目状态：
已结题

来源：
https://reporter.nih.gov/project-details/8729487
关键词：
Accounting Address Binding Binding Proteins Biological Biophysics Collaborations Computer Simulation Cytochrome P450 Development Drug Design Equilibrium Free Energy Goals Grant Human Hydration status Hydrogen Bonding Immune Investigation Kinetics Knowledge Laboratories Ligand Binding Ligands Link Location Maps Methods Modeling Molecular Nature Pathway interactions Peptide Hydrolases Play Process Protein Dynamics Proteins RNA-Directed DNA Polymerase Recording of previous events Relaxation Research Resolution Role Sampling Solvents Speed Structure System Temperature Thermodynamics Viral Proteins Virus Work base computerized tools conformational conversion imprint innovation melting network models novel strategies nucleoside inhibitor protein folding protein structure receptor research and development simulation solute structural biology theories tool

项目摘要

DESCRIPTION (provided by applicant): The goals of this research are the development of more accurate methods for molecular simulations of solvated proteins, the construction of multiscale kinetic network models which fully exploit this information, and the application of these new computational tools to forefront problems in structural biology and molecular biophysics. These problems include: (a) protein-ligand binding, both thermodynamics and kinetics; and (b) characterizing the landscapes for protein folding and functional transitions in the native state, with emphasis on mapping the diversity of pathways for folding and binding and their corresponding fluxes. These projects will build on the substantial progress made during the current grant period on the development of state-of-the-art methods for molecular simulations of proteins, and forefront applications which are best suited to investigation using all atom and multiscale kinetic network models.

描述（由申请人提供）：本研究的目标是开发更准确的溶剂化蛋白质分子模拟方法，构建充分利用这些信息的多尺度动力学网络模型，并将这些新的计算工具应用于结构生物学和分子生物物理学的前沿问题。这些问题包括：（a）蛋白质-配体结合，包括热力学和动力学;以及（B）表征天然状态下蛋白质折叠和功能转变的景观，重点在于绘制折叠和结合途径的多样性及其相应的通量。这些项目将建立在当前资助期内在开发最先进的蛋白质分子模拟方法以及最适合使用所有原子和多尺度动力学网络模型进行调查的前沿应用方面取得的实质性进展的基础上。