Parametric representation of molecular surfaces
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25695
Abstract: This article is dedicated to the computation of a parametric representation of solvent excluded surfaces and isosurfaces by smooth four-sided patches. Such surface representations allow for the isoparametric discretization of the boundary integral equations which… read more here.
Keywords: parametric representation; representation molecular; molecular surfaces; chemistry ... See more keywords
A graph representation of molecular ensembles for polymer property prediction
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc02839e
Abstract: Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate polymer design by prioritizing… read more here.
Keywords: molecular ensembles; property prediction; representation molecular; graph representation ... See more keywords