ONE MONTH COMPREHENSIVE BIOINFORMATICS TRAINING
Schedule of the workshop
UPSKILL YOUR PORTFOLIO WITH GLOBAL EXPERTS
One Month International Comprehensive Workshop - Computational Drug Discovery : Docking, MD, and QM/MM Approaches
Upskilling
Workshop will help in learning core Bioinformatics skills for cutting edge research.
Workshop Material
Workshop material along with video recording of each session.
Networking
Instructor and participants will be from different corners of the world where participants will be encouraged for collaborations.
Global Instructors
Instructors from diverse global institutions.
GLOBAL EXPERTS MEET UP
Course Trainers
CEO at Growdea Technologies Pvt Ltd.Indo-Australian Gold fellow at Griffith University, Australia.
OUR EXPERIENCE
Who we are
Decode life is a group of enthusiastic researchers, who are aimed to (de)code the life sciences. Our goal is to create a self sustained system through cross learning and joining hands together to address the problems that matter the most. With the availability of large data, Bioinformatics has become an integral part for almost every biomedical lab. We wanted to fill in the niche and train the next generation of data scientists..
7:30 - 8:30 PM IST
16 May - 10 June, 2026
Schedule of Workshop
| Date | Day | Topic |
| 16-May-26 | Saturday | Introduction to Linux Environment |
| 17-May-26 | Sunday | Advanced Linux commands |
| 18-May-26 | 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-26 | Tuesday | Molecular Data & Descriptors • SMILES, SDF, PDB formats • Molecular descriptors (MW, LogP, TPSA) • Fingerprints (ECFP) • RDKit basics |
| 20-May-26 | Wednesday | Protein & Ligand Preparation • Protein structure (PDB) • Cleaning (remove water, add hydrogens) • Ligand preparation (optimization, protonation) • File format conversion & charge assignment |
| 21-May-26 | Thursday | Binding Site & Docking Setup • Binding site identification • Grid box setup • Docking principles • AutoDock Vina workflow |
| 22-May-26 | Friday | Docking & Interaction Analysis • Running docking • Binding energy interpretation • Protein–ligand interactions (H-bonds, hydrophobic) • Visualization & validation |
| 23-May-26 | Saturday | OFF |
| 24-May-26 | Sunday | OFF |
| 25-May-26 | Monday | Molecular Dynamics Theory • MD basics • Force fields (CHARMM, AMBER) • Simulation steps (minimization, equilibration, production) • GROMACS overview |
| 26-May-26 | Tuesday | GROMACS System Setup • Topology generation • Solvation & ion addition • Energy minimization • NVT & NPT equilibration |
| 27-May-26 | Wednesday | MD Simulation & Analysis • Running production MD • RMSD, RMSF, Rg • SASA, hydrogen bonds • Trajectory interpretation & stability analysis |
| 28-May-26 | Thursday | Foundations of Quantum Chemistry & DFT • Classical vs Quantum methods • Basics of quantum chemistry • Electron density concept • Introduction to DFT |
| 29-May-26 | Friday | DFT Theory to Practice • Functionals (LDA, GGA, Hybrid) • Basis sets • SCF convergence • First DFT setup |
| 30-May-26 | Saturday | OFF |
| 31-May-26 | Sunday | OFF |
| 01-Jun-26 | Monday | DFT Calculations • Geometry optimization • Energy calculation • Running ORCA |
| 02-Jun-26 | Tuesday | Analysis & Interpretation • HOMO–LUMO analysis • Molecular orbitals • Charge distribution • Reactivity insights |
| 03-Jun-26 | Wednesday | Applications in Drug Discovery • Binding energy • Reactivity prediction • Case studies • Integration with docking/ML |
| 04-Jun-26 | Thursday | Introduction to QM/MM • Limitations of MM and QM • Hybrid modeling concept • QM vs MM region |
| 05-Jun-26 | Friday | Core QM/MM Concepts • Embedding types • Link atoms • QM-MM interactions |
| 06-Jun-26 | Saturday | OFF |
| 07-Jun-26 | Sunday | OFF |
| 08-Jun-26 | Monday | System Setup (Hands-on) • Protein-ligand preparation • QM region selection • Input file generation |
| 09-Jun-26 | Tuesday | Running QM/MM Simulations • Energy calculations • MD with QM region • Reaction pathway analysis |
| 10-Jun-26 | Wednesday | Applications & Case Studies • Enzyme mechanisms • Charge transfer • Drug discovery applications • Workflow integration |
Details
Details
Mode of Delivery
Online case-based teaching methodology will be used for all the modules.
Key Features
Each session will be of 75 TO 90 Mins and Video recording of the complete workshop will be provided.
E-certificate will be provided.
Whatsapp contact +91 9996338972 or E-mail- decodelife.co.in@gmail.com
