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Accurately predicting solvation free energy in aqueous and organic solvents beyond 298 K by combining deep learning and the 1D reference interaction site model

Authors :
Daniel J. Fowles
Rose G. McHardy
Abdullah Ahmad
David S. Palmer
Source :
Digital Discovery. 2:177-188
Publication Year :
2023
Publisher :
Royal Society of Chemistry (RSC), 2023.

Abstract

pyRISM combines physics-based calculations and deep learning to rapidly predict solvation free energy in different solvents and temperatures without reparameterization.

Details

ISSN :
2635098X
Volume :
2
Database :
OpenAIRE
Journal :
Digital Discovery
Accession number :
edsair.doi...........f6086503d61c6d33885acafec26b735d