Programme

Day 1: Relating molecular structure to performance/activity data - case study: prediction of biological activity

• Role of modelling in modern technology development
• Introduction to relating structure to activity
• Use of molecular properties
• Methods for describing molecular structure
• Use of statistical tools
• Some limitations
• Other important applications of these methods. 

Day 2: Modelling reaction thermodynamics and kinetics

• Calculating reaction energies from electronic structure
• Accounting for thermal contributions
• Case studies illustrating possibilities and limitations
• Calculating reaction rates from transition state modelling
• Examples of application to different chemical problems
• Hands-on practical use of computer software. 

Day 3: Modelling transport - case studies in catalysis

• Applying modelling in catalyst development
• Using force field methods for intermolecular interactions
• Background to molecular dynamics
• The influence of adsorption on molecular motion
• Understanding structure from dynamic trajectories
• Calculating transport phenomena
• Practical exercises using molecular dynamics software
• Examples of application to different transport problems. 

Course Tutors

Peter Knowles has worked for over 25 years on the development of computational methods for molecular electronic structure. He leads the Cardiff Theoretical and Computational Chemistry group, and he is a principal author of the Molpro software package.

Massimo Mella has a wide experience in computing properties of quantum and classical system by means of Monte Carlo techniques and electronic structure ab initio methods.

Jamie Platts has interests in theoretical calculations of intermolecular interactions and QSAR for solvation and drug design, with experience of research in both academia and industry.

David Willock specialises in the application of simulation to catalysis. Working initially working in the Leverhulme Centre for Innovative Catalysis, Liverpool, he is now a lecturer at Cardiff University where his interests now cover simulation of both heterogeneous catalysis and the structure of inorganic complexes in solution.

Jerry Winter has been involved in industrial materials modelling for 19 years and currently runs the materials modelling group for Unilever at the Port Sunlight Research Centre.