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

该奖项是根据2009年《美国复苏和再投资法案》(公法111-5)提供资金的。在这个由化学系理论与计算化学计划支持的职业项目中，康涅狄格大学的Jose Gascon将开展研究，为模拟生物大分子开发精确的经典/量子(QM/MM)计算方法。特别是，Gascon将有效地计算生物大分子中的静电势，并将其与QM/MM混合方法相结合。极化效应将被包括在静电势的建模中，被研究的大系统将被划分为更小的组件，从而导致更快的计算。该教育计划的重点是在计算化学方法和秘密计划方面对中学教师进行教育，该计划让高中生接触到计算化学，使他们获得一种“真实世界”的研究体验。除了创造新的方法外，拟议的研究还将有助于增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。这项工作不仅可能对计算化学领域产生相当大的影响，而且还可能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素养，并吸引更多的妇女和少数民族进入技术职业生涯。

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.