Binding free energies for the SAMPL8 CB8 “Drugs of Abuse” challenge from umbrella sampling combined with Hamiltonian replica exchange
Crossref DOI link: https://doi.org/10.1007/s10822-021-00439-w
Published Online: 2022-01-03
Published Print: 2022-01
Update policy: https://doi.org/10.1007/springer_crossmark_policy
Markthaler, Daniel
Kraus, Hamzeh
Hansen, Niels http://orcid.org/0000-0003-4366-6120
Funding for this research was provided by:
Deutsche Forschungsgemeinschaft (390740016, INST 37/935-1 FUGG)
Universität Stuttgart
Text and Data Mining valid from 2022-01-01
Version of Record valid from 2022-01-03
Article History
Received: 8 September 2021
Accepted: 11 December 2021
First Online: 3 January 2022