Konstantin Fackeldey

VirtualFlow is a virtual screeing program for ultra fast protein-ligand docking in parallel.
Recently we covered ~50 billion docking instances with VirtualFlow for our research on
COVID19: VirtualFlow@COVID19

Key publications:

An open-source drug discovery platform enables ultra-large virtual screens
Gorgulla, Boeszoermenyi, Wang, Fischer, Coote, Padmanabha-Das, Malets, Radchenko,
Moroz, Scott, Fackeldey, Hoffmann, Iavniuk, Wagner, and Arthanari
Nature (2020) doi.org/10.1038/s41586-020-2117-z

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening
Gorgulla, Padmanabha-Das, Leigh, Cespugli,Fischer, Wang, Tesseyre, Pandita, Shnapir, Calderaio, Gechev,
Rose, Lewis, Hutcheson, Yaffe, Luxenburg, Herce, Durmazl, Halazonetis, Fackeldey, Patten, Chuprina,
Dziuba, Plekhova, Moroz, Radchenko, Tarkhanova, Yavnyuk, Gruber, Yust, Payne, Näär, Namchuk,
Davey, Wagner, Kinney, Arthanari
iScience (2021). doi.org/10.1016/j.isci.2020.102021

Research Interests

Virtual Screening, Protein- Ligand Docking
Simulation of Biomolecules, Markov State Models
In silico Drug Design, Quantum Computing

Contact

PD. Dr. Konstantin Fackeldey

URL:fackeldey@TU Berlin		fackeldey@ZIB
Email: fackeldey at math.tu-berlin.de		Email: fackeldey at zib.de
TU Berlin, Dept Mathematics, MA 5-3		Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB)
Modeling, Numerics, Diff Eq Group, MA 569		Numerical Analysis and Modelling, Room 4034
Sprechstunde		Takustraße 7
Straße des 17. Juni 136 ,10623 Berlin		14195 Berlin
Germany		Germany
Telephone: +49-30-314 - 24924		Telephone: +49-30-8 41 85-347
Telephone: +49-30-314 - 28579 (Secretary)