Quantum Chemistry for Drug Design & QM/MM — Hands-on

Build a practical bridge between quantum chemistry theory and day to day drug design questions. This module focuses on how to use DFT and related methods to compute electronic properties, reaction and interaction energies, and how to apply hybrid QM MM schemes around binding sites so that chemists and modelers can make better informed design and mechanism proposals.

Quantum Chemistry for Drug Design & QM MM

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Session Index

Session 1 — Quantum Chemistry Foundations for Drug Design Session 2 — QM Workflows, Properties & Reactivity Session 3 — QM MM for Binding Sites & Mechanisms Session 4 — Mini Capstone: QM & QM MM Case Study

Session 1

Fee: Rs 8800

Quantum Chemistry Foundations for Drug Design

Where quantum chemistry fits into discovery

when to reach for QM instead of MM questions about reactivity and charge typical project level use cases

Methods overview at a practical level

Hartree Fock and post HF ladder ideas DFT as workhorse in design semi empirical methods and trade offs

Basis sets, levels of theory and convergence thinking

common basis set families and sizes balancing cost and accuracy simple convergence checks

Session 2

Fee: Rs 11800

QM Workflows, Properties & Reactivity

QM job building blocks and workflows

geometry optimization and frequency checks single point energy calculations solvent models and continuum ideas

Electronic properties relevant to design questions

partial charges and electrostatic maps frontier orbitals and reactivity hints dipole and polarizability views

Reaction and interaction energy estimates

simple reaction energy schemes protonation and pKa related energies interaction energies for small complexes

Session 3

Fee: Rs 14800

QM MM for Binding Sites & Mechanisms

Why and when to use QM MM in biomolecular systems

covalent inhibition and reaction pathways metal containing active sites proton transfers and charge rearrangements

Setting up a basic QM MM system

choosing QM region and boundary link atoms and caps embedding and environment treatment

Energy profiles and mechanistic pictures from QM MM

reaction coordinate scans and barriers interpreting transition state like structures communicating mechanisms to project teams

Session 4

Fee: Rs 18800

Mini Capstone: QM & QM MM Case Study

Framing a realistic QM or QM MM question for a target

Theory + Practical

Running a small quantum workflow and collecting outputs

setup of input structures and models energies and key properties table simple visualizations of results

Deliverables: short QM case report for project use

notebook or script with workflow summary slides with design implications documented assumptions and limits

PDF

Quantum Chemistry for Drug Design & QM/MM Training | DFT, Properties & Hybrid Methods

Quantum Chemistry for Drug Design & QM/MM — Hands-on