CH22013: Computational chemistry
[Page last updated: 03 June 2024]
| Academic Year: | 2024/25 |
| Owning Department/School: | Department of Chemistry |
| Credits: | 5 [equivalent to 10 CATS credits] |
| Notional Study Hours: | 100 |
| Level: | Intermediate (FHEQ level 5) |
| Period: |
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| Assessment Summary: | CWSI 40%, EXCB 60% |
| Assessment Detail: |
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| Supplementary Assessment: |
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| Requisites: | Before taking this module you must ( take CH12002 AND take CH12005 ) |
| Learning Outcomes: |
Explain and demonstrate the operational working of typical computational chemistry software packages and the significance of basis sets and empirical parameters in context;
Relate the use of computational methods to biological systems, discussing their use in drug design;
Apply the concepts of an energy surface to explain chemical behaviour and reactivity;
Discuss the advantages and disadvantages of popular computational methods in chemical problem solving in bridging theory and experimental practice. |
| Synopsis: | This unit will build upon the Year 1 Fundamentals of Chemistry and Year 1 laboratory units, expanding your knowledge of quantum theory and molecular modelling. The unit will also introduce the concepts of basis sets (and effective core potentials), computer aided design and potential energy surfaces (including the use of frequencies and transition state theory). The unit will illustrate the application of computational chemistry to a wide variety of areas, including drug discovery. |
| Content: | The unit will contain the following topics:
Quantum Theory
Ab Initio - the Molecular Hamiltonian, Born-Oppenheimer Approximation, Variation method, Self-Consistent Field.
Semi Empirical - approximations, popular variations.
Hartree Fock - concept, Fock operator.
Density Functional Theory - concept, exchange and correlation functionals, Jacobs ladder.
QM/MM - recap of Molecular Mechanics, setting boundaries, use in biological systems and catalysis.
Computer Aided Design - ligand-based drug design, protein crystallography, docking and virtual screening.
Basis sets and functions, and Effective Core Potentials
Potential Energy Surface - frequencies, vibrations, free energy, kinetic and thermodynamic implications.
Transition State Theory; application of computed values to experimental equilibrium constants and rates of reaction.
Dispersion - concept, approaches to estimate effect.
Solvation - concept, approaches to estimate effect.
How to improve your model?
Computing spectra |
| Course availability: |
CH22013 is Compulsory on the following courses:Department of Chemistry
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Notes:
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