About the Course
Density functional theory (DFT) is an extremely successful approach of molecular modeling, for the description of the ground state properties of chemical and biological species, while molecular dynamics (MD) simulation technique helps us to visualize the exact trajectory at molecular level and helps us in predicting macroscopic properties of the system based on microscopic observations.
The objective of this course is to learn the fundamental concepts of ab-initio calculations (DFT) and MD simulation. Both the techniques have a wide range of applications in various disciplines of engineering sciences. The STC will focus on the basic principles and applications of these computational techniques through intensive lectures, hands-on sessions and interesting case studies.
- Basic fundamentals of DFT calculations
- Rate calculation of chemical and biological reactions using transition state theory.
- DFT calculation in chemical catalysis: CO2 reduction and ammonia synthesis
- Ab-initio micro-kinetic modeling and simulations
- Development of force-field parameters for coarse-grain modeling
- Conformational analysis and binding free energy perspectives from MD simulations
- Applications and Interesting case studies based on the techniques.
- Hands on experience of BIOVIA Materials Studio and GROMACS simulation package
- Interested candidates can register via this page.
- Registration fee:
For MNIT Students (UG/PG/PhD): Rs. 250
Other Institute Student (UG/PG/PhD): Rs. 500
People from Academics/Industry: Rs. 750
- Registration is open to faculty members, industrial personnel, PDF, RA, Ph.D., PG and UG students. Limited seats, shortlisting criteria: first come first serve basis.
Dr. Neetu Kumari
Dr. Hrushikesh M. Gade
Online Course on Basic Principles of DFT Calculations & Molecular Dynamics Simulations by MNIT Jaipur.