HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host–Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions

Author:

Assaf Khaleel I.1ORCID,Florea Mara1,Antony Jens2,Henriksen Niel M.3ORCID,Yin Jian3,Hansen Andreas2,Qu Zheng-wang2,Sure Rebecca2,Klapstein Dieter4,Gilson Michael K.3ORCID,Grimme Stefan2ORCID,Nau Werner M.1ORCID

Affiliation:

1. Department of Life Sciences and Chemistry, Jacobs University Bremen, Campus Ring 1, 28759 Bremen, Germany

2. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn, Beringstr. 4, D-53115 Bonn, Germany

3. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California at San Diego, 9500 Gilman Drive, MC 0736, La Jolla, California 92093-0736, United States

4. Department of Chemistry, St. Francis Xavier University, P.O. Box 5000, Antigonish, Nova Scotia, Canada B2G 2W5

Funder

Deutsche Forschungsgemeinschaft

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

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