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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 24(23), p. 13473-13482, 2021

DOI: 10.1039/d1cp01116b

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First principles characterisation of bio–nano interface

Journal article published in 2021 by Ian Rouse ORCID, David Power, Erik G. Brandt ORCID, Matthew Schneemilch, Konstantinos Kotsis ORCID, Nick Quirke, Alexander P. Lyubartsev ORCID, Vladimir Lobaskin ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.