126 citations · 950 across the 28 of their papers we have counts for
29 papers
NPCoronaPredict: A computational pipeline for the prediction of the nanoparticle-biomolecule corona
Ian Rouse, David Power, Julia Subbotina +1
The corona of a nanoparticle immersed in a biological fluid is of key importance to its eventual fate and bioactivity in the environment or inside live tissues. It is critical to h…
Machine-learning based prediction of small molecule -- surface interaction potentials
Ian Rouse, Vladimir Lobaskin
Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex ta…
A hard-sphere model of protein corona formation on spherical and cylindrical nanoparticles
I. Rouse, V. Lobaskin
A nanoparticle (NP) immersed in biological media rapidly forms a corona of adsorbed proteins, which later controls the eventual fate of the particle and the route through which adv…
Advanced in silico characterization of nanomaterials for nanoparticle toxicology
Ian Rouse, David Power, Erik G. Brandt +5
Nanomaterials possess a wide range of potential applications due to their novel properties compared to bulk matter, but these same properties may represent an unknown risk to healt…
Semantic interoperability and characterization of data provenance in computational molecular engineering
M. T. Horsch, C. Niethammer, G. Boccardo +11
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engin…
Polarized Ukraine 2014: Opinion and Territorial Split Demonstrated with the Bounded Confidence XY Model, Parameterized by Twitter Data
Maksym Romenskyy, Viktoria Spaiser, Thomas Ihle +1
Multiple countries have recently experienced extreme political polarization, which in some cases led to escalation of hate crime, violence and political instability. Beside the muc…