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Water Network in the Binding Pocket of Fluorinated BPTI-Trypsin Complexes - Insights from Simulation and Experiment
View ORCID ProfileLeon Wehrhan, View ORCID ProfileJakob Leppkes, View ORCID ProfileNicole Dimos, View ORCID ProfileBernhard Loll, View ORCID ProfileBeate Koksch, View ORCID ProfileBettina G. Keller
doi: https://doi.org/10.1101/2022.06.17.496563
Leon Wehrhan
1Department of Biology, Chemistry, and Pharmacy, Freie Universität Berlin, Institute of Chemistry and Biochemistry, Arnimallee 22, Berlin, 14195 Germany
Jakob Leppkes
2Department of Biology, Chemistry, and Pharmacy, Freie Universität Berlin, Institute of Chemistry and Biochemistry, Arnimallee 20, Berlin, 14195 Germany
Nicole Dimos
3Department of Biology, Chemistry, and Pharmacy, Freie Universität Berlin, Institute of Chemistry and Biochemistry, Takustr. 6, Berlin, 14195 Germany
Bernhard Loll
3Department of Biology, Chemistry, and Pharmacy, Freie Universität Berlin, Institute of Chemistry and Biochemistry, Takustr. 6, Berlin, 14195 Germany
Beate Koksch
2Department of Biology, Chemistry, and Pharmacy, Freie Universität Berlin, Institute of Chemistry and Biochemistry, Arnimallee 20, Berlin, 14195 Germany
Bettina G. Keller
1Department of Biology, Chemistry, and Pharmacy, Freie Universität Berlin, Institute of Chemistry and Biochemistry, Arnimallee 22, Berlin, 14195 Germany

- Supplementary Information[supplements/496563_file02.pdf]
- Force Field Files[supplements/496563_file03.zip]
- Crystallographic Data[supplements/496563_file04.docx]
- PDB File[supplements/496563_file05.pdb]
Posted November 15, 2022.
Water Network in the Binding Pocket of Fluorinated BPTI-Trypsin Complexes - Insights from Simulation and Experiment
Leon Wehrhan, Jakob Leppkes, Nicole Dimos, Bernhard Loll, Beate Koksch, Bettina G. Keller
bioRxiv 2022.06.17.496563; doi: https://doi.org/10.1101/2022.06.17.496563
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