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10.1063/5.0040759
2021-03-12
Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm
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© 2021 Author(s)
10.1063/5.0040759
https://doi.org/10.1063/5.0040759
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doi:10.1063/5.0040759
The Journal of Chemical Physics
application/pdf
AIP Publishing, LLC
Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm
Peng Xu
Tosaporn Sattasathuchana
Emilie Guidez
Simon P. Webb
Kilinoelani Montgomery
Hussna Yasini
Iara F. M. Pedreira
Mark S. Gordon
J. Chem. Phys. 2021.154:104122
2021-03-12
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10.1063/5.0040759
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