Timetable¶
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All talks will be in:
2.07 - Yew Lecture Theatre, 2nd Floor, Nucleus Building King's Buildings campus of the University of Edinburgh.
September 9: Day 1¶
| Time | Session |
|---|---|
| 12:00 – 13:00 | Lunch Arrival, Registration & Lunch |
| 13:00 – 15:00 | Session 1 Chair: Eleonora Ricci |
| 13:00 – 13:15 | Welcome Prof Chris Lorenz - CCP5 Chair, King's College London - Welcome and Introduction |
| 13:15 – 14:00 | Invited Talk Prof David Wales, University of Cambridge - Energy landscapes: Exploration and Discovery |
| 14:00 – 14:20 | Talk Peter Cummings, Heriot-Watt University - Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF) |
| 14:20 – 14:40 | Talk Nasser Afify, University of Edinburgh - Multiscale Atomistic Simulation of Energy Materials and Processes — Limitations and Opportunities |
| 14:40 – 15:00 | Talk Elliott Kasoar, STFC/University of Cambridge - ML-PEG: ML Performance and Extrapolation Guide |
| 15:00 – 15:30 | Break Coffee Break |
| 15:30 – 16:55 | Session 2 Chair: Alin Elena |
| 15:30 – 16:15 | Invited Talk Prof Maria Grazia De Angelis, University of Bologna - Bridging AI and Physics-Based Models for Predicting Material Separation Performance |
| 16:15 – 16:35 | Talk Leo Lue, University of Strathclyde - A gradient density functional theory for self-assembling molecular systems |
| 16:35 – 16:55 | Talk Lois Smith, University of Liverpool - PolyRapid: Automated High-Throughput Screening of Polymers Using a Computational Workflow |
| 16:55 – 18:30 | Posters Poster Session |
September 10: Day 2¶
| Time | Session |
|---|---|
| 09:00 – 10:45 | Session 3 Chair: Andrew Logsdail |
| 09:00 – 09:45 | Invited Talk Prof Ed Maginn, University of Notre Dame - Thermal Conductivity of Ionic Liquid Mixtures: From Nanostructure to Accurate Molecular Simulation |
| 09:45 – 10:05 | Talk Mazin Saad Almarashi, Heriot-Watt University - Using molecular simulations to examine the interaction of permeation enhancers with the skin barrier |
| 10:05 – 10:25 | Talk Stephen Yeandel, University of Bristol - Computational Insights into Phase Stability and Surface Segregation in GLO |
| 10:25 – 10:45 | Talk Miguel Jorge, University of Strathclyde - Quantifying uncertainty in experimental and simulated adsorption in Metal-Organic Frameworks |
| 10:45 – 11:15 | Break Coffee Break |
| 11:15 – 12:35 | Session 4 Chair: Clare McCabe |
| 11:15 – 11:35 | Talk Panagiotis Kourtis, Newcastle University - Applications of MACE Foundational Models on Battery Electrolytes |
| 11:35 – 11:55 | Talk Marco Mattia, University of Edinburgh - Learning kinase conformation across activation |
| 11:55 – 12:15 | Talk Sarah Stewart, University of Edinburgh - Amino Acid–Clay Interactions on Mars-Relevant Minerals |
| 12:15 – 12:35 | Talk Stepan Zhikharev, University of Warwick - chirality-kit: A stand-alone topology generator for functionalised and solvated nanostructures. |
| 12:35 – 13:35 | Lunch Lunch |
| 13:35 – 15:20 | Session 5 Chair: Chris Lorenz |
| 13:35 – 14:20 | Invited Talk Dr James Ewen, University of Bath - Molecular Simulations of Interfacial Processes |
| 14:20 – 14:40 | Talk Michael Seaton, UKRI STFC Daresbury Laboratory - Polarising highly coarse-grained water for aqueous electrolytes |
| 14:40 – 15:00 | Talk Rhys Blaney, The University of Strathclyde - Quantifying Force Field Uncertainty for Biogas Upgrading in Zeolites |
| 15:00 – 15:20 | Talk Asal Azar, University of Edinburgh - Allosteric Regulation of Nitrite Reductase AniA Trimerisation by Copper Binding |
| 15:20 – 15:50 | Break Coffee Break |
| 15:50 – 17:30 | Session 6 Chair: Claire Hobday |
| 15:50 – 16:10 | Talk Karen Johnston, University of Strathclyde - A Molecular Dynamics Seeding Approach to Determine Critical Nucleus Size and Concentration for Crystal Nucleation |
| 16:10 – 16:30 | Talk Amro Mohamed, Heriot-Watt University - Computational Screening of Lignin-Derived Epoxy Networks for Gas Separation |
| 16:30 – 16:50 | Talk Jasmine Lightfoot, STFC Hartree Centre - From atoms to application: scalable simulation-driven formulation design |
| 16:50 – 17:10 | Talk Joseph Thomas, Northumbria University - Uncovering Ion Transport Pathways in High-Temperature Green Hydrogen Electrolyser Membranes via Machine-Learned Interatomic Potentials |
| 17:10 – 17:30 | Talk Vanessa Ward, Durham University - Understanding Correlated Motion is Critical to Accurate Predictions of Ionic Conductivity |
| 19:00 – 22:00 | Dinner Conference Dinner - Hotel du Vin - 11 Bristo Place, Edinburgh, EH1 1EZ |
September 11: Day 3¶
| Time | Session |
|---|---|
| 09:00 – 10:45 | Session 7 Chair: Colin Freeman |
| 09:00 – 09:45 | Invited Talk Prof Tell Tuttle, University of Strathclyde - Peptides at the Edge: Designing Function at Mineral and Ice Interfaces |
| 09:45 – 10:05 | Talk Umberto Terranova, University of Buckingham - Iron–Sulfur Cluster Redox Potentials Across Biological Scales |
| 10:05 – 10:25 | Talk Duncan Dockar, University of Edinburgh - Are bulk nanobubbles stabilised by contaminant surfactants? |
| 10:25 – 10:45 | Talk Werner Muller, IFP Energies nouvelles - Developing a Novel Coarse-Grained Force Field for Polyvinyl Chloride: Viscosity Predictions and Uncertainty Quantification |
| 10:45 – 11:15 | Break Coffee Break |
| 11:15 – 12:45 | Session 8 Chair: Paola Carbone |
| 11:15 – 11:35 | Talk Andrew Logsdail, Cardiff Catalysis Institute, Cardiff University - Developing new catalysts for CO2 hydrogenation to fuels through multiscale computational modelling |
| 11:35 – 11:55 | Talk Joseph Burke, Imperial College London - Coarse-grained modelling of porous materials discovery |
| 11:55 – 12:15 | Talk Andreas Hermann, The University of Edinburgh - Atomistic modelling challenges for metal superhydrides |
| 12:15 – 12:35 | Talk Shubham Deshpande, Heriot-Watt University - Investigating the effects of ceramide variation on lipid organisation in the stratum corneum from molecular dynamics simulations |
| 12:35 – 12:45 | Closing Closing Remarks |
| 12:45 – 14:00 | Lunch Lunch and Departure Meeting Parallel CCP5 Exec Committee Meeting |