学术报告：Using MD and Hybrid QM/MM Methods to Understand Chemistry
题目：Using MD and Hybrid QM/MM Methods to Understand Chemistry报告：王东琪研究员（中科院高能所）
时间：2011年11月30日（周三）下午2：00
地点：学术活动中心102会议室
摘要：
In this presentation I will show how we can use computational methods, including MD simulations and QM/MM methods, to address chemical problems. It contains two sections: first I will briefly introduce MD methodology, which is followed by an example of using enhanced sampling techniques to understand the importance of hydrogen bonds in disaccharides. In the second section, I will talk about QM/MM methods with an example of the first proton transfer in wild-type and D251N mutant of P450cam. These examples show that computational studies can give consistent results with experiment, while provide more details on the atomic level which complements experimental studies.
相关附件