U.S.-Hungary Joint Fund Research on Quantitative Structure- Activity Relationships for Mutant Enzymes

美国-匈牙利联合基金关于“定量”的研究项目 构效关系及计算机模拟研究 突变酶的定量构效关系 酶”将由Eotvos的Gabor Naray-Szabo博士进行 大学与大学的Arieh Warshel博士合作 南加州的最高法院 相似者相似的原则， 最近在实验工作后制定的，指出，类似的 （离子-离子、极性-极性和非极性-非极性）侧链相互作用 突变酶与其底物之间的相互作用 过渡态稳定化比不同的（离子极性，极性， 非极性等）一个 研究人员假设， 与静电和疏水酶底物有关 互补性 为了详细了解这一现象， 为了检查假设的普遍有效性，研究人员打算 来执行简单的经验和复杂的分子 各种酶-底物系统的动力学计算， 分析能源方面，以选择那些可能是 解释为疏水互补性的决定因素。 相似性假说的结合 匈牙利和模拟方法的发展和应用 美国方面应该有助于我们了解 酶-底物相互作用 这项化学研究实现了美国-匈牙利联合基金的 通过使领先的专家能够推动科学发展的计划目标 在美国和匈牙利的联合收割机互补人才 在共同感兴趣的领域集中研究资源， 能力。

This US-Hungary Joint Fund research project on "Quantitative Structure-Activity Relationships and Computer Simulation Studies for the Prediction of Mutant Enzyme Spec. QSAR for Mutant Enzymes" will be conducted by Dr. Gabor Naray-Szabo of Eotvos University in cooperation with Dr. Arieh Warshel of the University of Southern California. The similis simili gaudet principle, formulated recently after experimental work, states that similar (ionic-ionic, polar-polar, and apolar-apolar) side-chain interactions between a mutant enzyme and its substrate contribute more to the transition-state stabilization than dissimilar (ionic-polar, polar- apolar, etc.) ones. The researchers postulate that the effect can be related to electrostatic and hydrophobic enzyme-substrate complementarity. To understand the phenomenon in detail and to check the general validity of the hypothesis, the researchers intend to perform both simple empirical and sophisticated molecular dynamics calculations on various enzyme-substrate systems and analyze energy terms in order to select those which may be interpreted as determinant of the hydrophobic complementarity. The combination of the similis simili gaudet hypothesis coming from Hungary and the simulation methods developed and applied by the American side should contribute to our knowledge of enzyme-substrate interactions. This research in chemistry fulfills the US-Hungary Joint Fund's program objective of advancing science by enabling leading experts in the United States and Hungary to combine complementary talents and pool research resources in areas of strong mutual interest and competence.