Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design
2022 | journal article. A publication with affiliation to the University of Göttingen.
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Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design
Gapsys, V.; Hahn, D. F.; Tresadern, G.; Mobley, D. L.; Rampp, M. & de Groot, B. L. (2022)
Journal of Chemical Information and Modeling, 62(5) pp. 1172-1177. DOI: https://doi.org/10.1021/acs.jcim.1c01445
