TOPICS IN COMPUTER MODELLING - 2017/8

Module code: CHE3053

Module provider

Chemistry

Module Leader

HOWLIN BJ Dr (Chemistry)

Number of Credits

15

ECT Credits

7.5

Framework

FHEQ Level 6

JACs code

I450

Module cap (Maximum number of students)

N/A

Module Availability

Semester 1

Overall student workload

Assessment pattern

Assessment type Unit of assessment Weighting
School-timetabled exam/test PRACTICAL IN CLASS TEST 50
Examination EXAMINATION - 1 HOUR 30 MINUTES 50

Alternative Assessment

N/A

Prerequisites / Co-requisites

None.

Module overview

To provide practical experience in modern computer graphics and modelling techniques for the chemical industry and research.

Module aims

To discuss the theory and practice of modelling as applied to pharmaceuticals and proteins.

To provide the background necessary for students to comprehend and criticise the results of simulation on the above systems.

To give students the opportunity to carry out and comment on the results of a simulation

To cover a range of selected topics in molecular orbital calculations appropriate to research.

To cover a range of selected topics in chemometrics appropriate to research.

Learning outcomes

Attributes Developed
Confidently carry out and comment on the results of a protein modelling simulation.
Comprehend and analyse the results of simulation of a QSAR.
Systematically understand the process of molecular modelling.
Have the ability to apply appropriate chemometric techniques to solve multivariate and complex data analysis and modelling problems.
Have a deep understanding of modern molecular orbital methods.

Attributes Developed

C - Cognitive/analytical

K - Subject knowledge

T - Transferable skills

P - Professional/Practical skills

Module content


Indicative content includes:

 



Introduction to bioinformatics


Internet resources for bioinformatics


Examining protein structure


Using MOE for molecular modelling of proteins


Protein-ligand docking in pharmaceutical drug design


Examples of protein modelling using pharmaceutical examples e.g. GPCRs and plant proteins


Further analysis of protein structure using molecular dynamics


Point mutation and mutational analysis


Introduction to Chemometrics


Basic statistical concepts


Introduction to Multivariate Data Analysis


Principal Component Analysis


Multivariant Regression: MLR, PCR and PLS


Examples of applications to current research


Introduction to quantum chemical calculations: Schrödinger equation, Born-Oppenheimer approximation, Hartree-Fock method


Wave functions, basis sets


Closed shell and open shell systems, self-consistent field


Optimisation techniques, gradients, Hessian matrix


Post-Hartree-Fock concepts: many-body perturbation theory, configuration interaction. QM/MM methods, density functional theory


Use of ab initio program package GAUSSIAN. Structure of input and output files


Interpretation of the results of ab initio calculations: geometries and energies


Interpretation of the results of ab initio calculations: molecular properties


Interpretation of the results of ab initio calculations: molecular orbitals



 

Methods of Teaching / Learning

The learning and teaching strategy is designed to:

Give the student both practical and theoretical knowledge of modern molecular modelling

 

The learning and teaching methods include:

A Hands on workshop approach will be taken to the computational modelling in the computing laboratory (30 hours).

Assessment Strategy

The assessment strategy is designed to provide students with the opportunity to demonstrate

Practical skills in Molecular Modelling and knowledge of the underlying theory.

 

Thus, the summative assessment for this module consists of:



Practical in class test, 1 hour, 50% (meets learning outcomes 1,2,4)


Formal examination, 1.5 hours, 50% (meets learning outcomes 3 and 5)

 



Formative assessment

A 'mock' practical exam will be held and the results discussed

 

Feedback

Individual and in class feedback will be given on the in class mock test

Reading list

Reading list for TOPICS IN COMPUTER MODELLING : http://aspire.surrey.ac.uk/modules/che3053

Programmes this module appears in

Programme Semester Classification Qualifying conditions
Chemistry BSc (Hons) 1 Optional A weighted aggregate mark of 40% is required to pass the module
Chemistry with Forensic Investigation BSc (Hons) 1 Optional A weighted aggregate mark of 40% is required to pass the module

Please note that the information detailed within this record is accurate at the time of publishing and may be subject to change. This record contains information for the most up to date version of the programme / module for the 2017/8 academic year.