培训主题：计算生物学常用软件Schrodinger使用培训
时间：6月19日 至 6月20日，9:00 am
地点：H1楼三楼307&308云桌面电教室
主讲人：段践辛， Scientific Support Director of Schrödinger LLC
报名方式：请发送“姓名+学院+所在实验室”至 genglv@shanghaitech.edu.cn
提纲：Antibody modeling Prediction of antibody Fv structure; Enhanced sampling in molecular dynamics; Virtual screening; FEP
课程安排：
Day 1
Section 1. Antibody modeling Prediction of antibody Fv structure
-Humanization of mouse antibody Fv structure
-Prediction of aggregation surface and scoring
-Docking of antibody and antigen
-Residue mutations of an antibody structure
Section 2. Enhanced sampling in molecular dynamics
-Short introduction to MD and its applications in drug discovery
-Introduction to metadynamics
-How to set up and analyse metadynamics
-Case study using a kinase example
Day 2
-Section 3. Virtual screening
-Docking
-Pharmacophore screening
-Discussion and QA
Section 4. FEP
-Background of FEP technology
-Background of force field
-How to set up FEP simulations
-How to analyse FEP simulations
