[培训] 计算生物学常用软件Schrodinger使用培训通知

发布时间:2018-06-07浏览次数:49

培训主题:计算生物学常用软件Schrodinger使用培训

时间:619日 至 620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”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