Edinburgh 2016

ScotCHEM Computational Chemistry Symposium 2016

Venue: University of Edinburgh, Kings Buildings, James Clark Maxwell Building, Theatre A

Download the full programme.

(links open in new windows)

Session I. Chair: Dr Philip J. Camp

10:30 – Dr Paola Carbone,  University of Manchester
Multiscale modelling of polymer aggregates

11:20 –  Mr Jiabo Le,  University of Aberdeen
Determining potential of zero charge from density functional theory based molecular dynamics

11:50 – Mr Tomasz K. Piskorz, Universities of Delft and Strathclyde,
Self-assembly of functionalized long-chain alkanes on graphite

12:10 –  Dr Andy Turner,  EPCC
Profiling parallel software use on UK national supercomputing services

Session II.  Chair: Dr Julien Michel

13:20 – Ms Rachel E. Skyner, University of St Andrews
Using the Cambridge Structural Database (CSD) to probe solubility and its prediction

13:50 – Dr Jordi Juárez-Jiménez,  University of Edinburgh
Combining accelerated molecular dynamics and Markov state models to disclose hidden protein states: Towards the development of selective cyclophilin inhibitors

14:10 – Dr Therese Bergendahl, University of Edinburgh
Computational modelling of protein complexes – Using structure and stability to inform genetic disease variants

14:30 – Dr David M. Rogers, University of Edinburgh
Quantum chemistry calculations on halogenated benzenes

Session III.  Chair: Prof Stuart A. Macgregor

15:30 – Mr Nicholas Beattie, Heriot-Watt University
Computational Studies into the dehydrocoupling of amine-boranes

15:50 – Ms Katie J. Emery, University of Strathclyde
Mechanistic Investigation into cyclisation’s involving radical intermediates

16:10 – Mr Innis Carson University of Edinburgh
Computational modelling techniques for the design of solvent extractants for metals

16:30 – Prof. Rob Deeth Universities of Edinburgh and Warwick
Copper acetate and related species: Complex complexes for MOF secondary building units

17:00 – Flash presentations presented by the NSCCS

17:00 – Posters and drinks reception