Course Details
Subject {L-T-P / C} : CY4316 : Computational Chemistry { 3-0-0 / 3}
Subject Nature : Theory
Coordinator : Prof. Madhurima Jana
Syllabus
Concept of molecular modeling: coordinate systems, potential energy surface, mathematical concept. An introduction to computational quantum mechanics: molecular orbital calculations, Hartree-Fock equations, basis sets, semi-empirical methods, concept of density functional theory. Molecular mechanics: potential energy functional forms, force-field models and parametrization process. Energy minimization methods to explore the energy surface. Computer simulation methods: phase space, practical aspects of computer simulations, tracating potential and minimum image convention. Monte Carlo and molecular dynamics simulation methos. Conformational analysis: simulated annealing, clustering algorithms. Use of molecular modeling: molecular descriptors, molecular docking, quantitative structure-activity relationships.
Course Objectives
- 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.
Course Outcomes
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.It would help students to understand the strengths and limitations of each technique. This would help students to link between theory and experiments. The course further demonstrates a working knowledge of a range of computational chemistry packages.
Essential Reading
- Donald A. McQuarrie, Physical Chemistry: A molecular approach, University Science Books
- Franck Jensen, Introduction to Computational Chemistry, 2nd Ed.,, John Wiley & Sons Ltd
Supplementary Reading
- J. B. Foresman, A. Frisch,, xploring Chemistry with Electronic Structure Methods. Gaussian Inc., Gaussian Inc., 1996.
- M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Oxford. Reprint 2009.