7-Days Workshop on Molecular Simulation: Docking and Dynamics (MSD)

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• Daily 1 Hr session for 7 Days.
• Recordings will be shared after every Live session.

We are glad to announce Online Training/Workshop on Molecular Simulation: Docking and Dynamics (MSD). The above workshop is planned so as to reduce the dependency on highly expensive Computational Chemistry Softwares. After practicing on this powerful platform, one can build their own Computational Chemistry Lab without any Funding. It is highly beneficial for all Independent Professor, Research Scholar and college students.

The detailed List of Properties to be covered in workshop are:

1. Day 1: Software's   Installation on Windows, Basics of Computational Chemistry, Molecular   Simulation and Docking, Thermodynamical criteria
2. Day 2: Online Protein   Database Exploration, protein file preparation: removal of side moieties,   repairing of polypeptide chains, Docking studies: Protein structure input   file preparation: removal of water, polar hydrogens, charge neutralization
3. Day 3: Ligand file   preparation: polar hydrogens, charge neutralization, labelling of aromatic   carbons and rotationable bonds, Grid preparation: Blind docking vs   site-specific docking, saving grid dimensions
4. Day 4: Protein-Ligand   interaction - Docked structure, Binding Energy analysis, most preferential   site of action, amino acid and bond analysis using Autodockwise software
5. Day 5: Molecular   Dynamics and related input parameters, understanding configuration files
6. Day 6: Part 1 (Quantitative): Protein   structure Determination (Topology File) 2D   and 3D Surface mapping using Molecular Simulation via GROMACS software,   Protein-water interaction
7. Day 7: Part2: Protein-Ligand Docking,   visualization of molecular dynamics via VMD.

Salient Features:

• Eligibility: Candidate must have knowledge of chemistry (not less than under-graduation level)
• Workshop will be taken via online mode: Platform-Zoom
• E-certificates will be provided to all registered participants
• Training will be provided on Windows Operating system
• Programming and coding knowledge is not required for above workshop.
• Lecture Mode: English