One Month International Bioinformatics Workshop on - Computational Drug Discovery : Docking, MD, and QM/MM Approaches - May 2026 by Decode Life
Registration is open for one month Bioinformatics Workshop by DE<code>LIFE
Duration : 16 May - 10 June 2026
Fees: Rupees 1300 for Indian Participants /USD 30 for International Participants.
Timing : 7. 30 PM Indian standard time.
Schedule
16 May 2026 | Saturday | Introduction to Linux Environment |
17 May 2026 | Sunday | Advanced Linux commands |
18 May 2026 | Monday | Introduction to Drug Discovery • Drug discovery pipeline • Targets, ligands, binding affinity • Structure-based vs ligand-based design • Overview of computational drug design |
19 May 2026 | Tuesday | Molecular Data & Descriptors • SMILES, SDF, PDB formats • Molecular descriptors (MW, LogP, TPSA) • Fingerprints (ECFP) • RDKit basics |
20 May 2026 | Wednesday | Protein & Ligand Preparation • Protein structure (PDB) • Cleaning (remove water, add hydrogens) • Ligand preparation (optimization, protonation) • File format conversion & charge assignment |
21 May 2026 | Thursday | Binding Site & Docking Setup • Binding site identification • Grid box setup • Docking principles • AutoDock Vina workflow |
22 May 2026 | Friday | Docking & Interaction Analysis • Running docking • Binding energy interpretation • Protein–ligand interactions (H-bonds, hydrophobic) • Visualization & validation |
23 May 2026 | Saturday | OFF |
24 May 2026 | Sunday | OFF |
25 May 2026 | Monday | Molecular Dynamics Theory • MD basics • Force fields (CHARMM, AMBER) • Simulation steps (minimization, equilibration, production) • GROMACS overview |
26 May 2026 | Tuesday | GROMACS System Setup • Topology generation • Solvation & ion addition • Energy minimization • NVT & NPT equilibration |
27 May 2026 | Wednesday | MD Simulation & Analysis • Running production MD • RMSD, RMSF, Rg • SASA, hydrogen bonds • Trajectory interpretation & stability analysis |
28 May 2026 | Thursday | Foundations of Quantum Chemistry & DFT • Classical vs Quantum methods • Basics of quantum chemistry • Electron density concept • Introduction to DFT |
29 May 2026 | Friday | DFT Theory to Practice • Functionals (LDA, GGA, Hybrid) • Basis sets • SCF convergence • First DFT setup |
30 May 2026 | Saturday | OFF |
31 May 2026 | Sunday | OFF |
1 June 2026 | Monday | DFT Calculations • Geometry optimization • Energy calculation • Running ORCA |
2 June 2026 | Tuesday | Analysis & Interpretation • HOMO–LUMO analysis • Molecular orbitals • Charge distribution • Reactivity insights |
3 June 2026 | Wednesday | Applications in Drug Discovery • Binding energy • Reactivity prediction • Case studies • Integration with docking/ML |
4 June 2026 | Thursday | Introduction to QM/MM • Limitations of MM and QM • Hybrid modeling concept • QM vs MM region |
5 June 2026 | Friday | Core QM/MM Concepts • Embedding types • Link atoms • QM-MM interactions |
6 June 2026 | Saturday | OFF |
7 June 2026 | Sunday | OFF |
8 June 2026 | Monday | System Setup (Hands-on) • Protein-ligand preparation • QM region selection • Input file generation |
9 June 2026 | Tuesday | Running QM/MM Simulations • Energy calculations • MD with QM region • Reaction pathway analysis |
10 June 2026 | Wednesday | Applications & Case Studies • Enzyme mechanisms • Charge transfer • Drug discovery applications • Workflow integration |
Key Features:
E- Certificate of Participation.
Video recording and workshop material
Global expert course faculty from diverse Institutions.
Queries- Whatsapp: +91-9996338972
Email: decodelife.co.in@gmail.com
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