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Electron density in biomacromolecules described through machine learning

Electron density (ED: probability of finding electrons in a space region) is an observable feature of molecules obtainable by quantum methods and allows to obtain many properties. In biomolecules, size hinders quantum calculations due to huge scaling cost: computing time/system size. Our new method a2mdnet uses a neural network coupled to a linear model of ED to treat biomacromolecules at a quasi-linear scaling.


Original Paper:

Cuevas-Zuviría, B., Pacios, L.F. 2020. Analytical Model of Electron Density and Its Machine Learning Inference. Journal of Chemical Information and Modeling 60, 3831–3842. DOI: 10.1021/acs.jcim.0c00197

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