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pro vyhledávání: '"Daniel J. Fowles"'
Autor:
Daniel J. Fowles, David S. Palmer
Publikováno v:
Physical Chemistry Chemical Physics. 25:6944-6954
A deep learning functional for the 1D Reference Interaction Site Model (1D RISM) enables accurate predictions of solvation entropy, enthalpy and free energy.
Publikováno v:
Digital Discovery. 2:177-188
pyRISM combines physics-based calculations and deep learning to rapidly predict solvation free energy in different solvents and temperatures without reparameterization.
Publikováno v:
Journal of Chemical Theory and Computation
D.S.P. and D.J.F. thank the EPSRC for funding via Prosperity Partnership EP/S035990/1. D.S.P. and D.J.F. thank the ARCHIE-WeSt High-Performance Computing Centre (www.archie-west.ac.uk) for computational resources. The UCL authors thank Prof. Keith Re