High Performance

Computing Center

Molecular modeling is a popular technique used commonly for research in the fields of biology, chemistry, polymer sciences, and more. In particular, physical and chemical aspects of biomolecules are regularly investigated using molecular dynamics simulations. Molecular docking is used for investigating protein-protein, protein-DNA, protein-RNA, and other biomolecular docking. Further, molecular docking is routinely used in drug discovery.
 
This workshop will provide hands on introduction to molecular modeling. The topics covered will include using biomolecular visualization software such as PyMOL and Chimera, using molecular dynamics and molecular docking software. Quantum chemistry (electronic structure calculations) will also be covered briefly. Different software used for these calculations will also be discussed.

 

There will be two parts in the workshop.

Part I: Biomolecular simulations including molecular dynamics (2 hours)

Part II: Quantum chemistry (electronic structure calculations) and molecular docking (2 hours)

No prior experience is required, and especially recommended for researchers who would like to use molecular dynamics simulations and docking in their research.

 

**To encourage interactive learning, this workshop will not be recorded. All participants are requested to participate during the workshop.**