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

在这个项目中，华沙理工大学的Bogdan Lesyng博士将与休斯顿大学的Andrew J. McCammon博士在美国-波兰Marie Sklodowska- Curie联合基金的资助下合作，研究“酶中质子转移过程的量子经典动力学研究（MSC）”。研究人员将研究磷脂酶A2和丝氨酸蛋白酶或碳酸酐酶。他们将酶视为混合量子-经典动力系统。随时间变化的薛定谔方程将被用来描述质子动力学。研究人员将用牛顿运动方程来描述重原子的动力学，其中包括由量子粒子产生的赫尔曼-费曼力。他们还将模拟酶活性位点的其他量子事件，如底物羰基碳的亲核取代。他们计划使用一种记录良好的热力学循环摄动技术来模拟选定的氢键网络基团突变成中性或疏水基团，然后他们将对其进行分析。该生物物理学项目通过使美国和波兰的领先专家在平等、互惠和互利的基础上，在共同感兴趣和能力强的领域结合互补的努力和能力，实现了推进科学知识的计划目标。

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.