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：结构性计算资源的总体目标 生物学将开发和应用新方法进行结构预测， 结构改进和蛋白质背景下的机械研究 和药物设计。提出了以下特定目标。 开发以下领域的计算模块和方法： 1）有效分子分子多样性/相似性 组合化学/数据库挖掘的数据库，通过 聚类和模式识别以及描述符的发展。 2）用于准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的计算 使用连续介电模型。 3）结合量子的分层分子模拟算法 力学和经典力学，包括密度功能理论， 分子轨道方法和可极化的分子力学。新的 开发将集中于古典和量子之间的新界面 用于应用的力学，计算方法和参数 可极化力场。 4）基于统计的新工具进行结构分析和改进 几何学。