Molecular Modeling and Computational Chemistry

分子建模和计算化学

• 批准号: 9311713
• 负责人: Fillmore Freeman
• 金额: $ 6万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-07-01 至 1995-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9311713&HistoricalAwards=false
• 关键词: Molecular; Modeling; Computational; Chemistry

This award is made to the Universiy of California at Irvine in support of the career advancement activities of Professor Fillmore Freeman. Professor Freeman, whose research has been largely experimental, will spend the Fall Quarter at UCLA acquiring expertise in molecular modeling and computational chemistry under the tutelage of Professor Kendall Houk. The PI will learn the fundamental principles of modeling programs including ALCHEMY III, AM-1, INSIGHT/DISCOVER, MACCS-3D, MM3, PCMODEL, SPARTAN and GAUSSIAN92. Upon his return to UCI, he will apply these computational programs to his current research interests on vicinal-disulfoxides, Diels-Alder reactions of azadienes, C-nucleosides as antivirals, and 1,3-dipolar cycloadditions. %%% This career advancement award will enable the PI to learn the scope and limitations of molecular and quantum mechanics and allow him to apply them to current research areas as well as broaden his interests into biotechnology, peptide chemistry and computer-aided drug design. His knowledge of computational chemistry will also be of benefit to his undergraduate and graduate students.

这个奖项是由加州大学欧文分校在 支持教授的职业发展活动 菲尔莫尔·弗里曼。弗里曼教授，他的研究一直是 主要是实验性的，将在加州大学洛杉矶分校度过秋季学期 获得分子建模和计算方面的专业知识 在肯德尔·霍克教授的指导下学习化学的PI 将学习建模程序的基本原理 包括炼金术III、AM-1、INSIGHT/DISCOVER、MACCS-3D、MM 3， PCMODEL、SPARTAN和GAUSSIAN 92.当他回到UCI时，他 将把这些计算程序应用到他目前的研究中 对邻位二亚砜，Diels-Alder反应， 氮杂二烯、C-核苷类抗病毒药物和1，3-偶极 环加成反应 %%% 这个职业发展奖将使PI学习 分子和量子力学的范围和局限性， 使他能够将其应用于当前的研究领域， 将他的兴趣扩展到生物技术，肽化学和 计算机辅助药物设计他的计算知识 化学也将有利于他的本科生， 研究生。