COMPUTATIONAL RESOURCE FOR STRUCTURAL BIOLOGY

结构生物学计算资源

• 批准号: 6188371
• 负责人: JAN HERMANS
• 金额: $ 40.8万
• 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/6188371
• 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