Two Days Online Workshop on Plant Small Molecule Discovery

This online event has been organized by NIPGR and Schrödinger to provide knowledge and hands-on experience on Schrodinger Small Molecule Discovery Software.

Key points of learning:

• Ligand docking
• Molecular dynamics (MD)
• Enhanced sampling MD and many more

Date

29 - 30 APRIL, 2025

Mode

ONLINE

Program Schedule

Important Notes

• To calculate deltaG from MD simulations, MMGBSA/MMPBSA can also be used. For these methods, this review article is a must read to understand the pros and cons of the method.
• FEP is the most robust method for calculating deltaG values that can match with the experiment. To know more about FEP+, read this paper published in Nature that describes the current accuracy of FEP+
• List of tutorials and webinars: Click Here.
  • These tutorials have example files and step by step instructions for performing various tasks. All it requires is an account on the Schrödinger website which takes a day or two to get activated. Please create an account with your institute ID.