美国密苏里州堪萨斯大学Wai-Yim Ching教授做客第294期化苑讲坛

报告题目：Ab initio calculation of complex biomolecular systems

报 告 人 ：Prof. Wai-Yim Ching

报告时间：2017年10月31日（周二）下午14:30

报告地点：化学楼二楼一号会议室

邀 请 人 ：赵强教授

报告人简介：

Wai-Yim Ching is a Distinguished Curators’ Professor of Physics at the University of Missouri-Kansas City, USA. He leads the Electronic Structure Group (ESG) in the Department of Physics and Astronomy. His research focuses on condensed matter theory and computational materials science using first-principles methods. With more than 38 years of experience, he is an author or co-author of over 420 journal articles with Google Scholar h-index 66. He is an Academician of World Ceramic Academy, a Fellow of the American Ceramic Society, the American Physical Society and the Royal Society of Chemistry. He is an Associate Editor of the Journal of the American Ceramic Society and is on the Editorial Board of Nature Scientific Reports.

报告内容：

In recent years, significant progress has been made in using large-scale computations to understand the molecular mechanism in complex biomolecular systems at the atomic scale. Many such studies are in the interdisciplinary areas where the biological component is the key ingredient for real and potential applications. In this lecture, I present two such examples. The first one is the identification of the packaging signal at the interface between capsid protein and single strand (ss) RNA in MS2 virus. This topic has great implication in understanding the fundamental issues related to virus epidemics important to human health. The second example is the atomic scale quantification of binding between peptides and inorganic crystals for the specific case of calcium carbonate binding peptide on aragonite. The system studied is the beautiful natural product Nacre. We envision extending such investigations to other materials such as bio-inspired cements for strong and durable construction materials. We advocate the use of total bond order density (TBOD) as an ideal quantum mechanical metric in assessing internal cohesion of different systems using the method we developed that is particularly suitable for complex systems [1]. TBOD is superior to using purely geometric parameters material characterization including biological materials in aqueous solution.