Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
Crossref DOI link: https://doi.org/10.1007/s10822-016-9948-6
Published Online: 2016-08-29
Published Print: 2017-01
Update policy: https://doi.org/10.1007/springer_crossmark_policy
Bhakat, Soumendranath
Söderhjelm, Pär http://orcid.org/0000-0001-6938-7803
Funding for this research was provided by:
Crafoordska Stiftelsen (20141025)
License valid from 2016-08-29