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Molecular dynamics simulations (MD simulations) is one of the important tool in drug discovery to understand the stability of biological macro molecules and inhibitor complexes. Molecular Dynamics simulations (MD simulations) estimate time dependent behavior of a macro molecular system. Understanding the protein-ligand complex stability and the protein-protein interaction studies can also be studied by molecular dynamics simulations.  




These MD simulations also determine the various properties of inhibitor molecules including their conformational change and fluctuations along with their biological macromolecules. At present molecular docking and Molecular dynamics simulations methods are widely used to explore in drug discovery and to understand thermodynamics of biological macromolecules.





                                                                                     Software:       GROMACS

                                                                                  OS:                  UBUNTU / WINDOWS10



Introduction to molecular dynamics simulations

Introduction to GROMACS

Force field concept and types

Non-bonded interactions

Energy minimization methods

Solvation & periodic boundary conditions

Integration Algorithms

Molecular dynamics simulations and Results Analysis


Free energy calculations (MMPBSA/MMGBSA) and examples and hands-on. 

Interested participants can fill the google form for MD simulations Course:      https://forms.gle/pVyuz7me396BeMY56