Syllabus

Module 1
Theory, computation and modelling: definition of terms, computable quantities, cost and efficiency. Computational quantum mechanics (QM): electronic structure methods semi empirical methods, semi empirical implementations of molecular Orbital theory, ab-initio implementation of Hartree-Fock molecular orbital theory, basis sets, electron correlation methods Density functional theory applications.12 hrs

Module 2
Molecular mechanics (MM): fundamental assumptions, potential energy functional forms, force-field energies and thermodynamics, geometry optimization, force-field and docking. 10 hrs

Module 3
Molecular simulation: phase space, and trajectories, Molecular Dynamics and Monte Carlo methods, properties as ensembles and time averages of trajectories, force-field performance in simulations. 10 hrs

Module 4
Hybrid QM/MM: models and applications. Solvation: implicit and explicit solvent models and applications. Case studies: gauche-butane interactions of 1,3-butadiene, effect of basis sets on total energy of some small organic molecules etc. 6 hrs

Use of sets of theories and techniques for investigating chemical problems on computer.

Interpreting the theoretical results with the experimental data.

Student will learn modelling of molecular structures and understand the dynamics of structural transitions.

To enhance students’ capability to build careers in academia and industry of molecular modelling.

CO1:
It will provide theoretical framework of computational chemistry methods.
CO2:
It provides basic understanding and importance on Electronic structure models for the prediction of energies, thermodynamic quantities, geometries, and electronic and spectral properties.
CO3:
It provides the knowledge on Empirical force field models and their use in chemical and biochemical studies.
CO4:
It enables the students to learn Potential energy surfaces and the exploration tools available for the location of local minima and transition states.
CO5:
The knowledge will allow for the critical evaluation of the validity and accuracy of results and of the conclusions derived from the computational chemistry modelling of particular chemical problems.

Christopher J Cramer, Essentials of Computational Chemistry, 2nd Edition, Wiley

Franck Jensen, Introduction to Computational Chemistry, 2nd Ed.,, John Wiley & Sons Ltd

M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids,, Oxford. Reprint.

J. B. Foresman, A. Frisch, xploring Chemistry with Electronic Structure Methods, Gaussian Inc.