Syllabus

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

The course aims to discuss the use of sets of theories and techniques for investigating chemical problems on computer and interprets the results with the experimental data.

To understand the dynamics of structural transitions.

Student will learn modelling of molecular structures.

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

CO1: It will provide theoretical framework of computational chemistry methods.
CO2: It would help students to understand the strengths and limitations of each technique. This would help students to link between theory and experiments.
CO3: It provides basic understanding and importance on Electronic structure models for the prediction of
energies, thermodynamic quantities, geometries, and electronic and spectral properties.
CO4: It provides the knowledge on Empirical force field models and their use in chemical and biochemical
studies.
CO5:The course further demonstrates a working knowledge of a range of computational chemistry packages.

Donald A. McQuarrie and John D. Simon,, Physical Chemistry: A molecular approach, University Science Books, 1997

Franck Jensen, Introduction to Computational Chemistry, 2nd Ed., John Wiley & Sons Ltd. (2007).

M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Oxford. Reprint 2009.

J. B. Foresman, A. Frisch,, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., 1996.