Undergraduate prospectus

Course Information

Computational Chemistry

Module summary

Module code: CHEM1129
Level: 7
Credits: 15
School: Engineering and Science
Department: Pharm, Chemical and Envi Science
Module Coordinator(s): Bruce Alexander

Specification

Aims

The main aim of this course are to understand and apply molecular modelling and quantum chemical techniques to simulate or predict chemical phenomena such as chemical structure, bonding, reactivity and spectroscopic data. Students will gain ease of use of molecular graphics software and operating systems. In addition, an appreciation of the pros and cons of different computational techniques will be used to select the correct technique for a given problem.

Learning outcomes

On successful completion of this course a student will be able to:

1. Critically evaluate the application of computational chemistry techniques to understand experimental data.

2. Apply computational chemistry techniques to calculate the molecular properties of small molecules, peptides and proteins, or materials.

3. Design and implement a suitable approach to using computational chemistry to solve chemical problems.

Indicative content

A selection of the following topics will be studied in depth.

• Molecular mechanics, ab initio calculations, density functional theory and the use of basis sets.
• Multi-scale modelling, e.g. ONIOM, QM/MM and coarse grain methods.
• Force fields, parameterisation, potential energy functions and energy minimisation, and trajectory calculations.
• Molecular dynamics.
• Drug-receptor interactions. Use of molecular graphics software.
• Application of computational techniques into drug design and discovery.

Teaching and learning activity

Lectures explaining the underlying theoretical principles will be followed by practical application sessions. Students will learn how to use molecular graphics software and the use of command line interfaces to run standard computational chemistry programmes. Students will work on a short project that applies computational techniques, e.g. simulation of vibrational or electronic spectra, prediction of bonding. Students will work in small teams, when appropriate, on this project and will give a presentation. One coursework will be set on the other aspects of the course, and will involve significant independent learning and critical review of primary literature.

Assessment

Methods of SUMMATIVE Assessment: Coursework
Nature of FORMATIVE assessment supporting student learning: Tutorials
Outcome(s) assessed by summative assessment
(Please use the numbers above to refer to these): 1
Grading Mode: Numeric
Weighting: 50%
Pass Mark: 50%
Word Length: 2500
Outline Details: Essay on the application of computational techniques to deepen understanding of chemical phenomena.

Methods of SUMMATIVE Assessment: Project
Nature of FORMATIVE assessment supporting student learning: Workshops, IT labs
Outcome(s) assessed by summative assessment
(Please use the numbers above to refer to these): 1-3
Grading Mode: Numeric
Weighting: 50%
Pass Mark: 50%
Word Length
Outline Details: Students will be required to submit a project report of 3500 words and a presentation. The report will be worth 80 % of the project and the presentation 20 % of the project.