Computational Quantum Mechanical Biological Framework in Conjunction with the Protein Data Bank

结合蛋白质数据库的计算量子力学生物学框架

• 批准号: 0078296
• 负责人: Kim Baldridge
• 金额: $ 48.93万
• 依托单位: University of California-San Diego
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-09-01 至 2004-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0078296&HistoricalAwards=false
• 关键词: Computational; Quantum; Mechanical; Biological; Framework

Biological systems are integrated complex assemblies of macromolecules that use chemical energy to sustain life. As such, their properties area function of their physicochemical parameters such as solubility, lipophilicity, electronic effects, ionization, and stereochemistry, that have profound influence on the chemistry and biochemistry of the complex.This project develops a computational platform that integrates 1. physically-based computational and analytical modeling using QM techniques, 2. experimental databases, 3. computational analysis tools, and 4. visualization/manipulation interfaces, in order to create a transparent and common interface for the use of these now relatively disparate set of tools. This infrastructure will provide a database and integrate associated tools that allows the user to focus on the principles of stereochemistry, chemical synthesis, computational structure prediction, and physical analysis as applied to molecular recognition, biomolecular conformational analysis, and supramolecular chemistry. The end result will impact biologists and biochemists working in areas such as bioorganic chemistry, medicinal chemistry, enzyme structure and function, and nucleic acid recognition.

生物系统是利用化学能维持生命的大分子的综合复杂组合体。 因此，它们的物理化学参数，如溶解度，亲脂性，电子效应，电离和立体化学，对复杂的化学和生物化学有深远的影响，他们的属性区域函数。基于物理的计算和分析建模使用QM技术，2。实验数据库，3。计算分析工具，以及4.可视化/操纵界面，以便创建透明和通用的界面，用于使用这些现在相对不同的工具集。 该基础设施将提供一个数据库和集成相关工具，使用户能够专注于立体化学，化学合成，计算结构预测和物理分析的原理，适用于分子识别，生物分子构象分析和超分子化学。 最终结果将影响生物有机化学，药物化学，酶结构和功能以及核酸识别等领域的生物学家和生物化学家。