Demystifying Molecular Modelling
5th May 2010
Held in the McCance building, University of Strathclyde, Glasgow.
Download the poster and book of abstracts.
Organizers: Aaron Hernandez-Santana, Iain Larmour, Iain Oswald, Benjamin Pickard, Jorg Sassmannshausen, Shashank Virmani, and Andrew Wade.
Programme
9:00–9:30
Registration
9:30–9:40
Welcome and announcements
9.40–10.25
Des Higham
(University of Strathclyde)
Popular approaches to modelling and simulating chemical reactions
10:25–11:10
Mikhail Osipov
(University of Strathclyde)
Molecular theory of biaxial nematics composed of flat molecules with four mesogenic groups
11:10–11:30
Break
11:30–12:15
Hans Martin Senn
(University of Glasgow)
Insights into enzymatic reactivity from QM and QM/MM calculations
12:15–13:00
Nick Stone
(Gloucestershire Royal Hospital)
Molecular specific disease diagnosis using vibrational spectroscopy
coupled to multivariate analysis
13:00–14:00
Lunch
14:00–14:45
Rainer Breitling
(University of Glasgow)
BioModel engineering for metabolomic systems biology
14:45–15:10
Break
15:10–15:55
Ernesto Estrada
(University of Strathclyde)
Graph/network theory and molecular design: Examples from the real
world
15:55–
Poster session