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Welcome to the Soft Matter Modelling Lab

We specialise in the computational study of structure and properties of soft condensed matter physical systems built from complex structural units beyond atoms or small molecules.

One specific point of interest is the study of the bio-nano interface: the compartment in  which biological cells meet foreign materials such as carbon nanotubes, quantum dots, and the nanomaterials found in daily life in cosmetics and food additives. Our research aims at understanding the outcome of these materials in the body and elsewhere in order to better predict which may be potentially harmful without the need for animal testing or to design a drug delivery vehicle.

Beside bio-nano interactions, we study dynamic self-organisation and collective behaviour in systems of active particles. The activity may be understood as self-propulsion or formation of opinions.

A rendering of proteins surrounding a silica nanoparticle in water.

A rendering of a silica nanoparticle surrounded by a mixture of proteins in solution, produced using the CoronaKMC model developed in the Soft Matter Modelling Lab

Recent News

  • September 2024: a paper describing the corona prediction method and software is published in The Journal of Chemical Information and Modelling
  • June 2024: three members of the team participated in Materials Week 2024 in Limassol, Cyprus
  • March 2024: our freeware package NPCoronaPredictis now on NPCoronaPredict
  • February 2024: a new paper in the Beilstein Journal of Nanotechnology on multiscale modelling of biomolecular corona on aluminium by Parinaz Mosaddeghi Amini et al.
  • January 2024: congratulations to Parinaz Mosaddeghi Amini on the successful defence of her PhD Thesis
  • November 2023: two papers in Frontiers in Physics on metadata management and Knowledge Base resulting from the NanoCommons project
  • August 2023: In silico prediction of protein binding affinities onto core-shell PEGylated noble metal nanoparticles for rational design of drug nanocarriers. Paper in Nanoscale by Julia Subbotina
  • July 2023: A review in Europhysics Letters "Computational modelling of bionano interface" done with Julia Subbotina and Ian Rouse
  • June 2023: Prediction of a material protein corona from first principles using multiscale simulations for milk proteins on iron. Work by Parinaz Mosaddeghi Amini
  • June 2023: CECAM/NanoSolveIT/CompSafeNano workshop on bionano interactions took place in UCD. Great representation and discussions.
  • May 2023: A massive collaborative work on the most general mechanisms of toxicity of nanomaterials led by Dario Greco's team published in Nature Nanotechnology

We gratefully acknowledge funding from the following grants:

Contact the Soft Matter Modelling Group

UCD Physics Beech Hill, University College Dublin, Belfield, Dublin 4, Ireland.