St Andrews 2018

Venue: School of Chemistry, Purdie Lecture Theatres B and C

Download the full programme.

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QM/MM Workshop

(Thursday 14 June 2018)

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)

ScotCHEM Computational Chemistry Symposium –

(Friday 15 June 2018)

Session I.

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

Session II.

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

Session III.

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.