VirtualFlow is developed and maintained primarily at Harvard University.
People involved in the VirtualFlow project
- Aditya Kumar, Technical University Berlin, Germany
- Christopher Secker, MDC Berlin, Germany
- Tanner Marsh, Harvard University, USA
- Ella Rajaonson, University of Toronto, Canada
- Juan Castillo, Harvard University, USA
- Süleyman Selim, University of Oxford, UK
- Xiaoyu (Lily) Yu, The Scripps Research Institute, USA
- Anna (My) Nguyen, College of Saint Benedict & Saint John's University, USA
- Soumya Prakash Behera, Indian Institute of Technology, India
- Sorin Draga, University of Bucharest, Romania
- Dr. Anita Nivedha, Beckman Research Inst. of the City of Hope National Medical Center, USA
- Jadadish Mahendran,Fellow Robots, USA
- Moritz Hoffmann, Freie Universität Berlin, Germany
- Anthony Calderaio, Dycom Industries, USA
- MInko Gehev, Google, USA
- Dr. Matt Koop, AWS, USA
- Dr, Pierre-Yves Aquilanti AWS, USA
- Dr. Su Wu, Harvard University, USA
- Jamie Kinney, Google, USA
- Dr. Amr Alhossary, Nanyang Technological University, Singapore
- Dr. Andras Boeszoermenyi, Harvard University, USA
- P.D. Dr. Konstantin Fackeldey, Technical University Berlin, Germany
- Prof. Dr. Haribabu Arthanari, Harvard University, USA
- Prof. Dr. Gerhard Wagner, Harvard University, USA
- Dr. Christoph Gorgulla, Harvard University, USA (project director, lead developer)
Interested in joining the team? Simply write us an email (address see below).
How to cite
If you are using VirtualFlow, please cite the following papers in relevant publications:
- Christoph Gorgulla, Andras Boeszoermenyi, Zi-Fu Wang, Patrick D. Fischer, Paul W. Coote, Krishna M. Padmanabha Das, Yehor S. Malets, Dmytro S. Radchenko, Yurii S. Moroz, David A. Scott, Konstantin Fackeldey, Moritz Hoffmann, Iryna Iavniuk, Gerhard Wagner, Haribabu Arthanari An open-source drug discovery platform enables ultra-large virtual screens. Nature 580, 663–668 (2020). https://doi.org/10.1038/s41586-020-2117-z
- Gorgulla, C., Fackeldey, K., Wagner, G., & Arthanari, H. (2020). Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method. Supercomputing Frontiers and Innovations, 7(3), 4–12. https://doi.org/10.14529/jsfi200301
Collaborators regarding the REAL database
- Yurii Morotz, Enamine/Chemspace
- Irina Iavniuk, Enamine
- Yehor Malets, Enamine
Technical questions and support
If you have technical questions, need support, or found bugs, the best place to address these issues is our community forum:
For developers, any code related issues can be discussed on the GitHub issue trackers:
Acknowledgements
- IT support team of the Freie Universität Berlin
- RC team of the North German Supercomputing Alliance (HLRN)
- RC team of the Jülich Supercomputing Centre
- IT and RC teams of the Harvard Medical School
- RC team of the Faculty of Arts and Sciences (FAS) of Harvard University
- The creators of the ZINC library
- The team of Fluid Numerics
- The support teams of the Google Cloud Platform
- The support teams of the Amazon Web Services
- Thomas Sander for his support regarding DataWarrior
General correspondence
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Dr. Christoph Gorgulla (project director & lead developer) |
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