Program

09:30 - 09:50: Registration and Coffee

09:50 - 10:00: Welcome and Opening Statement

10:00 - 10:45: Prof. Kim Jelfs - Remembering the Lab in Computational Molecular Materials Discovery

10:45 - 12:00: Session One

10:45 - 11:10: Natasha Sanjrani - Benchmarking 3D Structure-based Molecule Generators

11:10 - 11:35: Matteo Degiacomi - The Effect of Hydration and Dynamics on the Mass Density of Single Proteins

11:35 - 12:00: Michael Nicolaou - Determination of Vibrational Modes of Aromatic VOCs Using DFT Methods and Bayesian Inference

12:00 - 13:00: Lunch

13:00 - 14:40: Session Two

13:00 - 13:25: Daniel Storm - Mechanistic Insights from DFT: Alkane Activation at an Iridium PONOP Complex in the Solid State

13:25 - 13:50: Dr Ieuan D. Seymour - Solid-state Paramagnetic NMR Calculations of Next-generation Battery Materials

13:50 - 14:15: Karina Kubiak-Ossowska - Interaction of Fluorescent Dye Rhodamine 6G with Silica Nanoparticles

14:15 - 14:40: Emma King-Smith - Little Big Data: Machine Learning Strategies for Experimental Data

14:40 - 14:55: Break

14:55 - 15:50: Session Three

14:55 - 15:20: Frederick Powell - In Search of Enzyme Activation: A Computational Workflow for Evaluating Allosteric Drug Candidates

15:20 - 15:45: Carlos Martín-Fernández - Halogen Bonding in Catalysis: New Pathways for Oxidative Addition?

15:45 - 17:00: Posters and Networking

17:00 - 18:00: Prizes and Closing Remark