Alliance for the Chemical Sciences in Scotland
The Symposium will be held at Heriot-Watt University in Edinburgh.
This year's meeting, on 26 June, includes a full session of oral presentations and a poster session.
We will also host an all-day workshop on 25 June 2019. This workshop will focus on the CASTEP software package.
Both the workshop and symposium are free of charge, however we ask you to register (now closed) for catering purposes.
Professor Julia Contreras-Garcia (Université de Paris VI).
10:00 – Arrival/coffee
10:30 – Lecture 1: Introduction to ChemShell
11:15 – Hands-on tutorial session 1
12:30 – Lunch
13:30 – Lecture 2: Biomolecular modelling with QM/MM
14:15 – Hands-on tutorial session 2
15:00 – Coffee
15:30 – Hands-on tutorial session (until 16:30)
10:30 – Adrian Mulholland, University of Bristol
Multiscale modelling for chemical biology
11:10 – Stefano Bosisio, University of Edinburgh
Towards high-throughput alchemical free energy calculations
11:35 – Darren Belshaw, University of Edinburgh
Ab initio surface-hopping simulations of CS2 photodissociation dynamics
12:00 – Gregory S. Tschumper, University of Mississippi, USA
Big Electronic Structure Computations for Small Hydrated Anions
12:25 – April Cooper, University of Stuttgart, Germany
Potential Energy Surface Interpolation with Neural Networks for Instanton Rate Calculations
14:00 – Alexander Urban, University of St Andrews
Understanding Cation-Disordered Li-Ion Battery Cathodes by Computation
14:25 – Jonathan G. Richardson, University of Edinburgh
Investigating CO2 uptake in Sc2BDC3 using XRD, ab initio DFT and GCMC methods
14:50 – Joan Clark-Nicolas, University of Edinburgh
From JEDI to SITH: A Journey to the Dark Side of Druggability
15:45 – Bengt Tegener, Heriot-Watt University
Water Layers on Actinide Oxide Surfaces
16:10 – Cesar Mendoza-Martinez, University of Edinburgh
Mechanisms of protein disorder-order transitions upon ligand binding: MDM2 as a case study
16:35 – Sharon Ashbrook, University of St Andrews
Investigating Disorder in the Solid State: Multinuclear NMR Spectroscopy and First-Principles Calculations.