Computational Chemistry (6 points)
(PHA)
Leader: Dr David Chalmers
Offered:
Parkville Second semester 2004 (Day)
Parkville Second semester 2005 (Day)
Synopsis:
Objectives: At the completion of this unit the student will have: - A broad understanding of computational chemistry and its application to drug biomolecular problems. - An understanding of common molecular modelling terminology. - An appreciation of the factors involved in performing quantum mechanical (QM) calculations and the information that these calculations can provide. - An appreciation of molecular mechanisms energy calculations and the information that these calculations can provide. - An understanding of the components making up molecular mechanic force fields including bond stretching, angle bending and dihedral angle terms and nonbonded interactions (van der Waals and electrostatic). - An understanding of molecular potential energy surfaces and the concepts of global and local minima. - An appreciation of energy optimisation methods including steepest descents and conjugate gradient methods. - An appreciation of approaches to finding global energy minima. - An understanding of the Boltzmann distribution and the relationship between temperature and teh population of energetic states. - An appreciation of Monte Carlo methods. - An appreciation of Molecular Dynamics methods including molecular vibrations. - An appreciation of the physical properties of temperature and pressure; the principles of conservation of momentum and energy; how molecules behave when they collide. - An understanding of the importance of conformational flexibility in biomolecules including Ramachandran plots for proteins. - An understanding of the concept of a pharmacophore. - An appreciation of the applications of databases in drug development. - The ability to use a specific molecular modelling package to study molecular conformation and analyse drug-receptor interactions.
Assessment: Practical work / tests 40%; Examination 60%
Contact Hours: 12 weeks of 3 Lectures, 1 week of 1 Tutorial / 1 Lecture, and 9 x 4 hour Practicals.
Prerequisites: CHM1011 Chemistry, CHM1022 Chemistry, BMC1021 (VCC1021) Introduction to Medicinal Chemistry.
Corequisites: The other core compulsory subjects of the Bachelor of Medicinal Chemistry.
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