CAREER: Scalable Moving-Domain QM/MM Methods for the Computation of Protein Electrostatics

职业：用于计算蛋白质静电的可扩展移动域 QM/MM 方法

• 批准号: 0847340
• 负责人: Jose Gascon
• 金额: $ 60万
• 依托单位: University of Connecticut
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-15 至 2015-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0847340&HistoricalAwards=false
• 关键词: CAREER; Scalable; Moving; Domain; QM

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). In this CAREER project supported by the Theoretical & Computational Chemistry Program of the Chemistry Division, Jose Gascon of the University of Connecticut will carry out research to develop accurate classical/quantum (QM/MM) computational methodologies for the simulation of large biological molecules. In particular, Gascon will efficiently compute electrostatic potentials in large biomolecules and combine this with QM/MM hybrid methods. Polarization effects will be included in modeling the electrostatic potential, and the large system under study will be partitioned into smaller components, resulting in faster calculations. The educational plan focuses on educating middle school teachers in computational chemistry methods as well as on the SECRET program, which exposes high-school students to computational chemistry in a "real-world" research experience.Besides creating new methodologies, the proposed research will help advance the fundamental understanding of large biomolecular systems and develop computational tools for computer-aided design of new compounds. This work can likely have considerable impact not only on the computational chemistry community but also on fields from quantitative biochemistry to rational drug design. The educational component should help increase chemical literacy early in a student's education and draw more women and minorities into technical careers.

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。 在这个由化学系理论计算化学项目支持的CAREER项目中，康涅狄格大学的Jose Gascon将开展研究，开发用于模拟大生物分子的精确经典/量子（QM/MM）计算方法。 特别是，Gascon将有效地计算大生物分子中的静电势，并将其与QM/MM混合方法联合收割机相结合。 极化效应将包括在静电势的建模中，研究中的大型系统将被划分为较小的组件，从而加快计算速度。 该教育计划的重点是对中学教师进行计算化学方法的教育，以及Secret计划，该计划使高中生在“真实世界”的研究体验中接触计算化学。除了创建新的方法外，拟议的研究将有助于推进对大型生物分子系统的基本理解，并开发用于计算机辅助设计新化合物的计算工具。 这项工作可能不仅对计算化学界，而且对从定量生物化学到合理药物设计的领域产生相当大的影响。 教育部分应有助于在学生教育的早期提高化学知识，并吸引更多的妇女和少数民族从事技术职业。