ScotCHEM Computational Chemistry Symposium 2016
Venue: University of Edinburgh, Kings Buildings, James Clark Maxwell Building, Theatre A
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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