Title Page
విజ్ఞాన శాస్త్ర సాంకేతిక పరిశోధనా సంస్థ / विज्ञान शास्त्र प्रौद्योगिकी और परिशोधन संगठन
Events
Workshop
Molecular Docking & QM/MM sIMULATION
Jul
8
Tuesday
11:43
AM
- 11:43
AM
Summary
Day 1: Introduction & Molecular Docking Basics Day 2: Docking Execution & Visualization Day 3: DFT& QM,MM Simulation Setup Day 4: MD Simulation & Analysis Day 5: MMPBSA, PCA, Automation & Wrap-up
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About Workshop
The short-term training provided a focused blend of theory and hands-on sessions on molecular docking and QM/MM simulations, essential for structure-based drug design. Day 1 introduced the drug discovery pipeline, molecular docking basics, and databases like PDB and PubChem. Day 2 covered ligand and protein preparation using tools such as Chimera, Open Babel, and PyRx. Day 3 involved docking execution using AutoDock Vina, and result analysis through PyMOL, focusing on binding energies and interactions. Day 4 introduced QM/MM theory, partitioning methods, and applications in enzyme catalysis and reaction mechanisms. Day 5 featured hands-on QM/MM setup using Gaussian/GROMACS and real-case study discussions. The training equipped participants with key computational skills in ligand-receptor modeling, docking analysis, and QM/MM workflows, enhancing their capability in modern drug discovery researc

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Venue
U Block ASF06 Gallery Hall
Dept.of Bioinformatics
About Speakers
Mr. Yash Shrivastava
Co-Founder & Director of Operations,
Event Coordinator
Dr.K.Abraham Peele
Associate Professor
Dr.N. Ravina Madhulitha
Assistant Professor
Contact Us
Vignan's Foundation for Science, Technology and Research
(Deemed to be University), Vadlamudi, Guntur-522213
info@vignan.ac.in
0863-2344700 / 701
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