COMPUTATIONAL RESOURCE FOR STRUCTURAL BIOLOGY

结构生物学计算资源

• 批准号: 6056713
• 负责人: JAN HERMANS
• 金额: $ 39.99万
• 依托单位: UNIV OF NORTH CAROLINA CHAPEL HILL
• 依托单位国家: 美国
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-09-30 至 2003-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6056713
• 关键词: X ray crystallography; biomedical resource; chemical information system; chemical models; combinatorial chemistry; computer center; computer program /software; computer simulation; drug screening /evaluation; enzyme mechanism; intermolecular interaction; mathematical model; molecular dynamics; parallel processing; quantum chemistry; statistics /biometry; structural biology; thermodynamics

DESCRIPTION: The overall goal of the Computational Resource for Structural Biology is to develop and apply new methods for structure prediction, structure refinement, and mechanistic studies in the context of protein and drug design. The following specific aims are proposed. Development of computational modules and methods in the following areas: 1) Efficient analysis of molecular diversity/similarity of large chemical databases in the context of combinatorial chemistry/database mining, via clustering and pattern recognition, and development of descriptors. 2) Simulation techniques for accurate prediction and analysis of dynamics and thermodynamics of protein-ligand interactions. These will consist of molecular dynamics simulations and computation of solvation free energy with the continuum dielectric model. 3) Hierarchical molecular simulation algorithms combining quantum mechanics and classical mechanics , including density functional theory, molecular orbital methods, and polarizable molecular mechanics. New development will focus on a new interface between classical and quantum mechanics, and computational methods and parameters for application of a polarizable force field. 4) New tools for structure analysis and refinement based on statistical geometry.

描述：结构计算资源的总体目标 生物学是开发和应用结构预测的新方法， 蛋白质背景下的结构细化和机理研究 和药物设计。提出以下具体目标。 以下领域的计算模块和方法的开发： 1) 高效分析大型化学物质的分子多样性/相似性 组合化学/数据库挖掘背景下的数据库，通过 聚类和模式识别以及描述符的开发。 2）精确预测和分析动力学的仿真技术 和蛋白质-配体相互作用的热力学。这些将包括 分子动力学模拟和溶剂化自由能计算 与连续介电模型。 3）结合量子的分层分子模拟算法 力学和经典力学，包括密度泛函理论， 分子轨道方法和极化分子力学。新的 开发将集中于经典和量子之间的新界面 力学、计算方法和应用参数 可极化力场。 4）基于统计的结构分析和细化的新工具 几何学。