Multi-scale modelling of soft- and biomaterials@nanoparticles Konstantinos Kotsis School of Physics, University College Dublin, Ireland The computational modelling of bio-nano interface properties under real conditions is performed using quantum chemical calculations, molecular dynamics simulations and multiscale modelling to describe most efficiently the chemistry and biochemistry of complex processes in many technological applications [1]. For instance, multiscale modelling of the molecular interactions at the bio-nano interface in biological cell membranes [2-5] is inevitable in the assessment of nanotoxicity. The modelling is improved stepwise by considering an increasing complexity in each level of the model where the ultimate goal is to ensure a realistic modelling of the bio-nano interface. Interface properties, such as the interaction energy between an inorganic material and a biomolecule, for instance a protein, in a solvent environment, significantly depend on the nanomaterial and the protein as well as the size of the material and the solvent. Intermolecular interactions between the nanomaterials and proteins in water are studied on the atomistic and meso-scale and obtained by multiscale modelling simulations [4-6]. Furthermore, quantum mechanical/molecular mechanical simulations (QM/MM) methods are used to explore better accuracy in the models [6]. Nanomaterials are modelled as single nanoparticles and include metals, semiconductors, polymers, and carbon materials. An interface database containing the computed interaction energies and ranking with respect to the strength of the interaction of the soft- and biomaterials at the inorganic surfaces is created. This work was funded through EU Horizon 2020 Programme, grant n 0 814572 (NanoSolveIT) and n 0 731032 (Nano Commons), and SFI grant n 0 16/IA/4506. References 1. U. Banin, et al., Nanotechnology, 2021, 10 , 042003. 2. O. Vilanova, J.J. Mittag, P.M. Kelly, S. Milani, K.A. Dawson, J.O. Ràˆ dler, and G. Franzese, ACS Nano,2016, 10 , 10842- 10850. 3. I. Rouse, D. Power, E.G. Brandt, M. Schneemilch, K. Kotsis, N. Quirke, A.P. Lyubartsev, V. Lobaskin, Physical Chemistry Chemical Physics, 2021, 23 , 13473-13482. 4. H. Lee, Pharmaceutics, 2021, 13 , 637. 5. G. Mancardi, M. Alberghini, N. Aguilera-Porta, M. Calatayud, P. Asinari, E. Chiavazzo, Nanomaterials, 2022, 12 , 217. 6. P. Siani, C. Di Valentin, Nanoscale, 2022, 14 , 5121.
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