US-Poland MSC Joint Fund Research on Quantum-Classical Dynamics Studies for Proton Transfer Process in Enzymes

美国-波兰 MSC 联合基金研究酶中质子转移过程的量子经典动力学研究

• 批准号: 9110019
• 负责人: Bogdan Lesyng
• 金额: --
• 依托单位: Warsaw University of Technology
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-04-01 至 1994-04-01
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9110019&HistoricalAwards=false
• 关键词: US; Poland; MSC; Joint; Fund

In this project, Dr. Bogdan Lesyng of the Warsaw University of Technology, will cooperate with Dr. Andrew J. McCammon of the University of Houston under the U.S.-Poland Marie Sklodowska- Curie Joint Fund to research "Quantum-Classical Dynamics Studies for Proton Transfer Process in Enzymes (MSC)." The researchers will study phospholipase A2 and either a serine proteinase or carbonic anhydrase. They will treat the enzymes as mixed quantum-classical dynamical systems. The time-dependent Schroedinger equation will be used to describe the proton dynamics. The researchers will describe the dynamics of heavy atoms by the Newtonian equations of motion with the inclusion of Hellmann-Feynman forces generated by the quantum particles. They will also simulate other quantum events in the enzyme active sites, like a nucleophilic substitution at the substrate carbonyl carbon. They plan to use a well-documented thermodynamic cycle- perturbation technique to simulate mutations of selected hydrogen bond network groups into neutral or hydrophobic groups, which they will then analyze. This project in biophysics fulfills the program objectives of advancing scientific knowledge by enabling leading experts in the U.S. and Poland to combine complementary efforts and capabilities in areas of strong mutual interest and competence on the basis of equality, reciprocity, and mutuality of benefit.

在这个项目中，华沙大学的Bogdan Lesyng博士 技术，将与安德鲁J博士合作。 美国休斯顿大学-波兰玛丽斯克洛多夫斯卡- 居里联合基金研究“量子-经典动力学研究” 质子转移酶（MSC）“研究人员 将研究磷脂酶A2和丝氨酸蛋白酶， 碳酸酐酶 他们将酶视为混合物 量子经典动力系统。 含时 薛定谔方程将被用来描述质子 动力学 研究人员将描述重金属的动力学 原子的牛顿运动方程，包括 量子粒子产生的海尔曼-费曼力。 他们还将模拟酶活性中的其他量子事件 位点，如底物羰基的亲核取代 carbon. 他们计划使用一个有据可查的热力学循环- 微扰技术模拟选定氢的突变 键合网络基团成中性或疏水基团， 然后他们会分析。 生物物理学的这个项目实现了以下计划目标： 促进科学知识的发展， 美国和波兰将联合收割机互补的努力和能力 在共同感兴趣和有能力的领域， 平等、互惠、互利。