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Molecular Simulations for Chemistry

14 June 2024 09:30-17:00, London, United Kingdom

The meeting will cover methodologies and applications of molecular simulations to a broad range of topics relevant to the pharmaceutical, energy and materials sectors for chemical applications; across academia and industry. The list of speakers will be confirmed shortly, and abstracts for poster presentations will be welcome.

The event will be held at the Royal Society of Chemistry Headquarters in Burlington House, London.

Registration Fees

Registration fees for the event are reduced for RSC members, student attendees and early-bird registrants. Early-bird fees (registration before 5th April 2024) are shown in brackets
  • Student Member: £80 (£60)
  • Student Non-member: £110 (£90)
  • Delegate Member: £100 (£80)
  • Delegate Non-member: £130 (£110)


  • 9.45 - 10am: Introduction 
  • 10 - 10.30am: Victor Guallar, Barcelona Supercomputing Center
    • "Molecular modeling, a second life in drug discovery"
  • 10.30 - 11am: Silvia Lovera, UCB
    • "Ease into Speed: Accelerating Drug Discovery with MD-based Methods"
  • 11 - 12pm: Break and poster session
  • 12 - 12.30pm: Fernanda Duarte, University of Oxford
    • "Modelling Chemical Reactions in Solution with Machine Learning Potentials – Balancing Efficiency and Accuracy"
  • 12.30 - 1pm: Phillip Camp, University of Edinburgh
    • "Molecular Simulations of Soft-Matter Systems for Industry"
  • 1 - 2pm: Lunch
  • 2 - 2.30pm: Micaela Matta, Kings College London
    • TBA
  • 2.30 - 3pm: Livia Bartók-Pártay, University of Warwick
    • "Computational thermodynamics: finding the phases that matter"
  • 3 - 3.45pm: Break and poster session
  • 3.45 - 4.15pm: Daniel Cole, University of Newcastle
    • "DE-FF and MACE-OFF: Data-driven interatomic potentials for molecular simulations"
  • 4 .15 - 4.45pm: Graeme Day, University of Southampton
    • "Simulation-led discovery of functional molecular crystals"
  • 4.45 - 5pm: Wrap up
Social event after the meeting - TBC!

Meeting notes

The conference will be on the first floor, while the restrooms are on the ground floor of the building. The first floor is accessible by lift of stairs.

RSC-CICAG sponsored bursaries are available - please contact if this would help you attend the event.
Sponsorship & supporting organisations
The Royal Society of Chemistry

Library Suite, The Royal Society of Chemistry, Burlington House, Piccadilly, London, W1J 0BA, United Kingdom

Organised by
Samantha Hughes, AZ
Julien Michel, University of Edinburgh
Hannah Bruce Macdonald, Charm Therapeutics
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