ScotCHEM 2020 Computational Chemistry Virtual Symposium

Date: 26 August 2020
Time: 09:50 - 16:45
Location: Online

Hosted by the University of Strathclyde

The Plenary Speaker is Prof. Adrian Roitberg, University of Florida and his talk will be “Is Quantum Chemistry Amenable for Machine Learning? Are the Computers Coming for Our Jobs?”

Programme

Session 1

09:50—10:00 Welcome and opening remarks

10:00—10:30 Dr James McDonagh, IBM Research Group, “Parameterization and automation of coarse-grained simulations for industrial
chemical formulation”.

10:30—11:00 Dr Laia Vila-Nadal, University of Glasgow, “POMzites a roadmap for inverse design in metal oxide chemistry”.

11:00—11:30 Jonathan Colburn, University of St Andrews, “Quantifying Electrostatic Preorganisation in Heme Peroxidase Enzymes with
QM/MM”.

11:30—12:00 Arron Burnage, Heriot-Watt University, “Mechanistic Study of the Room Temperature Acceptorless Dehydrogenation
of an Isobutane σ-Complex in the Solid-State”.

12:00—13:00 Lunch

Session 2

13:00—13:30 Dr Oliver Henrich, University of Strathclyde, “Coarse-Grained Modelling of DNA-Based Hydrogels and DNA Supercoiling”.
13:30—14:00 Dr Daniel Dawson, University of St Andrews, “Computational Insights into the Extensively Disordered GaPO-34A Structure”.
14:00—14:30 Dr Xiang Sheng, Stockholm University, “Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology”.
14:30—15:00 Dr Rafel Szabla, University of Edinburgh, “Modelling reactions involving UV-induced electron transfer in DNA”.

15:00—15:30 Break

Session 3

Plenary Speaker

15:30—16:30 Prof Adrian Roitberg, University of Florida, “Is Quantum Chemistry Amenable for Machine Learning? Are the Computers Coming
for Our Jobs?”

16:30—16:45 Poster prizes and closing remarks