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CH926 - Molecular Modelling

  • Module code: CH926
  • Module name: Molecular Modelling
  • Department: Chemistry
  • Credit: 10, 12

Content and teaching | Assessment | Availability

Module content and teaching

Principal aims

To introduce students to molecular modelling techniques as applied to biological systems with particular emphasis on the methods used and their underlying theory. The student should gain a basic understanding of the available computational methods and their theoretical foundations; what time scales and length scales are accessible; what properties can be computed and to what level of accuracy; and what methods are most appropriate for different molecular systems and properties.

Principal learning outcomes

"(a) Subject knowledge and understanding Have an understanding of the theoretical background and application of computer modelling in biophysical chemistry; Understand the origins of intermolecular interactions, how to model them, and how to relate them to experimental data; Appreciate the advantages and disadvantages of different modelling methodologies including: molecular mechanics, molecular dynamics, Monte Carlo, and quantum mechanical techniques; Understand the techniques necessary to study rare events, chemical reactions, and conformational change. (b) Key Skills: Ability to implement the above methodologies in practice; Ability to analyse a given biochemical problem and select a suitable computational method for studying it; Ability to determine interaction parameters and starting geometries from data bases or ab initio calculations. (c) Cognitive Skills: The key challenge for this module is for students to be able to design a molecular modelling experiment, and implement it efficiently on a computer. They will also further understand the mathematics underlying the statistical analysis and interpretation of the results of such experiments, and the relationship to laboratory experiments.(d) Subject-Specific/Professional Skills: Able to undertake molecular modelling to solve specified problems."

Timetabled teaching activities

Lectures for the module 20 hours; Workshops for the module 14 hours; Seminars for the module 4 hours; Total contact hours 38 hours.

Departmental link

Module assessment

Assessment group Assessment name Percentage
10 CATS (Module code: CH926-10)
C (Assessed/examined work) Oral examination (locally held) 100%
12 CATS (Module code: CH926-12)
C (Assessed/examined work) Oral examination (locally held) 100%

Module availability

This module is available on the following courses:



Optional Core


  • Postgraduate Taught Scientific Research and Communication (F1PE) - Year 2
  • Postgraduate Taught Analytical Science: Methods and Instrumental Techniques (F1PG) - Year 2
  • Postgraduate Taught Analytical Science: Methods and Instrumental Techniques (F1PG) - Year 3
  • Postgraduate Taught Analytical and Polymer Science (F1PX) - Year 1
  • Postgraduate Taught Complexity Science (F3P4) - Year 2
  • MSc in Scientific Computing (G5P5) - Year 2