Rapid Computational Analysis of Biomolecular Properties

生物分子特性的快速计算分析

• 批准号: 9207256
• 负责人: Barry Honig
• 金额: $ 72.1万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-12-01 至 1996-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9207256&HistoricalAwards=false
• 关键词: Rapid; Computational; Analysis; Biomolecular; Properties

This award will support the development of new algorithms for the rapid analysis of macromolecular conformation and for their integration into the Graphical Representation and Analysis of Surface Properties (GRASP) computer program. GRASP was designed as a research tool to facilitate the analysis of the structural and energetic properties of proteins and nucleic acids. The program is distinct from existing ones in that it allows rapid evaluation of conformational and binding energies based entirely on physical properties that can be mapped onto the molecular surface. This in turn is represented using a fast surface rendering algorithm, for display and manipulation by graphics workstations. The underlying scientific component of this project is based on the ability to calculate the conformational and biding free energies of macromolecules by using a continuum treatment of solvent. GRASP will exploit a new version of the DelPhi program for electrostatics and a new treatment of the hydrophobic effect which evaluates the relevant interactions based on surface area and curvature. When combined with a traditional "gas phase" force field, these methods should allow a complete evaluation of free energies including solvent effects. We plan to develop algorithms which make it possible to carry out accurate calculations in relatively short periods of time. By fully integrating them into GRASP we intend to make these methods available to the scientific community. The graphical component of GRASP emphasizes the mapping of all physical properties onto the molecular surface. This ability gives researchers the potential to obtain novel insights into protein and nucleic acid structure and design. The fact that it will run on graphics workstations implies that its capabilities will be readily available to a large number of researchers in the biological and chemical communities.

该奖项将支持新算法的开发， 大分子构象的快速分析 集成到图形表示和分析 表面性质（GRASP）计算机程序。 GRASP的设计 作为一种研究工具，以促进结构分析， 以及蛋白质和核酸的能量特性。 的 该计划与现有计划的不同之处在于，它允许快速 完全基于构象能和结合能的评估 可以映射到分子上的物理特性 面 这反过来又表示使用快速表面 绘制算法，用于图形显示和操作 工作站。 这背后的科学成分 该项目是基于计算构象的能力， 和大分子的结合自由能 溶剂的处理。 GRASP将利用新版本的 德尔菲静电程序和一种新的静电场处理方法 评估相关相互作用的疏水效应 根据表面积和曲率 当结合 传统的“气相”力场，这些方法应该允许 包括溶剂效应在内的自由能的完整评估。 我们计划开发算法， 在相对较短的时间内进行精确的计算。 通过 我们打算将这些方法完全融入GRASP， 提供给科学界。 图形组件 GRASP强调将所有物理属性映射到 分子表面。 这种能力使研究人员 对蛋白质和核酸的新认识的潜力 结构和设计。 事实上，它将运行在图形 工作站意味着它的能力将很容易 大量的生物学研究人员和 化学社区