About the Authors

Vedran Miletić

zeljko.svedruzic@biotech.uniri.hr (ZMS); Vedran.Miletic@h-its.org (VM)

Affiliation Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies (HITS), University of Heidelberg, Heidelberg, Germany

Ivica Odorčić

Affiliation Laboratory for Biomolecular Structure and Function, Department of BioMedical Technology, Center for Advanced Computing and Modelling (CNRM), University of Rijeka, Rijeka, Croatia

Patrik Nikolić

Affiliation Laboratory for Biomolecular Structure and Function, Department of BioMedical Technology, Center for Advanced Computing and Modelling (CNRM), University of Rijeka, Rijeka, Croatia

Željko M. Svedružić

zeljko.svedruzic@biotech.uniri.hr (ZMS); Vedran.Miletic@h-its.org (VM)

Affiliation Laboratory for Biomolecular Structure and Function, Department of BioMedical Technology, Center for Advanced Computing and Modelling (CNRM), University of Rijeka, Rijeka, Croatia

Competing Interests

ZMS is the recipient of a paid consultant for Jiva Pharmaceuticals. The presented in silico studies have been used as a foundation for our organic synthesis efforts that have given several highly potent inhibitors and an exclusive contract with a biopharmaceutical company, and we also have intention to file a patent for this inhibitor. There are no further patents, products in development or marketed products to declare. This does not alter our adherence to all the PLOS ONE policies on sharing data and materials, as detailed online in the guide for authors.

Author Contributions

Conceptualization: ZMS. Formal analysis: ZMS VM IO PN. Funding acquisition: ZMS. Investigation: VM IO PN. Methodology: VM PN IO ZMS. Project administration: ZMS. Resources: VM ZMS. Software: VM PN IO ZMS. Supervision: ZMS. Validation: VM IO PN. Visualization: VM PN IO ZMS. Writing – original draft: ZMS VM IO PN. Writing – review & editing: ZMS.