# Christoph Gorgulla ![Christoph Gorgulla, PhD](/sites/g/files/omnuum8561/files/styles/hwp_1_1__360x360_scale/public/gorgulla/files/thumbnail_198502-006_1.jpg?itok=XNy0fulV) ### Research Interests - Qantum computing for quantum chemistry and drug discovery - Computer aided drug design - Ultra-large virtual screening approaches - Applied drug development projects, including - Cancer - Neurodegenerative diseases - Longevity ### Mission My primary mission is to help find cures for as many diseases as possible, and as quickly as possible. For this purpose, my primary research goal is to bring the power of quantum physics, quantum computing, artificial intelligence, and high-performance computing to drug development. I try to make this possible by developing new methods and tools leveraging these resources which will allow developing novel therapeutics more cost-efficiently, with less side effects, in a shorter amount of time than currently possible, and which allow access to even highly challenging targets such as protein-protein interaction interfaces. Simulations of molecular systems using classical mechanics and classical computers is inherently inaccurate, because the properties of molecular systems are governed by quantum mechanics. To reach experimental accuracy regarding the prediction of biomolecular systems, such as the binding affinity of a small molecule to a target protein, quantum chemistry methods are required. Classical computers, however, are not able to simulate quantum systems using quantum chemistry methods efficiently. Quantum computers, however, are in principle able to do this exponentially faster, and thus efficiently. However, new algorithms, methods and software are required which make it possible to utilize quantum computers for this purpose, which is one of my primary research goals. ![ACE2](/sites/g/files/omnuum8561/files/styles/hwp_1_1__960x960_scale/public/gorgulla/files/ace2_s1_ds4.png?itok=hLvS9qyp) *A small molecule inhibitor (light pink molecule) is binding to the ACE2 protein (gold), preventing the RBD of the spike protein (magenta) of the SARS-CoV-2 virus to bind to ACE2, thereby preventing the virus to enter human cells. Predicted with VirtualFlow.* ## Recent Publications Download 6 citations download- [BibTeX](/bibcite/export?pager_style=no_pager&number_of_items=6&sort_field=bibcite_year--desc&taxonomy_filters=&&&format=bibtex) - [EndNote X3 XML](/bibcite/export?pager_style=no_pager&number_of_items=6&sort_field=bibcite_year--desc&taxonomy_filters=&&&format=endnote8) - [EndNote 7 XML](/bibcite/export?pager_style=no_pager&number_of_items=6&sort_field=bibcite_year--desc&taxonomy_filters=&&&format=endnote7) - [Endnote tagged](/bibcite/export?pager_style=no_pager&number_of_items=6&sort_field=bibcite_year--desc&taxonomy_filters=&&&format=tagged) - [Marc](/bibcite/export?pager_style=no_pager&number_of_items=6&sort_field=bibcite_year--desc&taxonomy_filters=&&&format=marc) - [PubMedId](/bibcite/export?pager_style=no_pager&number_of_items=6&sort_field=bibcite_year--desc&taxonomy_filters=&&&format=pubmed_id) - [RIS](/bibcite/export?pager_style=no_pager&number_of_items=6&sort_field=bibcite_year--desc&taxonomy_filters=&&&format=ris) ### 2022 Giacomo G. Rossetti, Marianna A. Ossorio, Stephan Rempel, Annika Kratzel, Vasilis S. Dionellis, Samia Barriot, Laurence Tropia, Christoph Gorgulla, Haribabu Arthanari, Volker Thiel, Peter Mohr, Remo Gamboni, and Thanos D. Halazonetis. 2022. “[Non-Covalent SARS-CoV-2 Mpro Inhibitors Developed from in Silico Screen Hits](/publications/non-covalent-sars-cov-2-mpro-inhibitors-developed-silico-screen-hits)”. Scientific Reports, 12, 1, Pp. 2505. doi:10.1038/s41598-022-06306-4 Giacomo G. Rossetti, Marianna A. Ossorio, Stephan Rempel, Annika Kratzel, Vasilis S. Dionellis, Samia Barriot, Laurence Tropia, Christoph Gorgulla, Haribabu Arthanari, Volker Thiel, Peter Mohr, Remo Gamboni, and Thanos D. Halazonetis. 2022. “[Non-Covalent SARS-CoV-2 Mpro Inhibitors Developed from in Silico Screen Hits](/publications/non-covalent-sars-cov-2-mpro-inhibitors-developed-silico-screen-hits)”. Scientific Reports, 12, 1, Pp. 2505. doi:10.1038/s41598-022-06306-4 - add\_circle do\_not\_disturb\_on Abstract M pro , the main protease of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is essential for the viral life cycle. Accordingly, several groups have performed in silico screens to identify M pro inhibitors that might be used to treat... Christoph Gorgulla, Abhilash Jayaraj, Konstantin Fackeldey, and Haribabu Arthanari. 2022. “[Emerging Frontiers in Virtual Drug Discovery: From Quantum Mechanical Methods to Deep Learning Approaches](/publications/emerging-frontiers-virtual-drug-discovery-quantum-mechanical-methods-deep)”. Current Opinion in Chemical Biology, 69, Pp. 102156. doi:10.1016/j.cbpa.2022.102156 Christoph Gorgulla, Abhilash Jayaraj, Konstantin Fackeldey, and Haribabu Arthanari. 2022. “[Emerging Frontiers in Virtual Drug Discovery: From Quantum Mechanical Methods to Deep Learning Approaches](/publications/emerging-frontiers-virtual-drug-discovery-quantum-mechanical-methods-deep)”. Current Opinion in Chemical Biology, 69, Pp. 102156. doi:10.1016/j.cbpa.2022.102156 - add\_circle do\_not\_disturb\_on Abstract Virtual screening-based approaches to discover initial hit and lead compounds have the potential to reduce both the cost and time of early drug discovery stages, as well as to find inhibitors for even challenging target sites such as protein–protein... Julien Olivet, Sibusiso B. Maseko, Alexander N. Volkov, Kourosh Salehi-Ashtiani, Kalyan Das, Michael A. Calderwood, Jean-Claude Twizere, and Christoph Gorgulla. 2022. “[A Systematic Approach to Identify Host Targets and Rapidly Deliver Broad-Spectrum Antivirals](/publications/systematic-approach-identify-host-targets-and-rapidly-deliver-broad-spectrum)”. Molecular Therapy, 30, 5, Pp. 1–4. doi:10.1016/j.ymthe.2022.02.015 Julien Olivet, Sibusiso B. Maseko, Alexander N. Volkov, Kourosh Salehi-Ashtiani, Kalyan Das, Michael A. Calderwood, Jean-Claude Twizere, and Christoph Gorgulla. 2022. “[A Systematic Approach to Identify Host Targets and Rapidly Deliver Broad-Spectrum Antivirals](/publications/systematic-approach-identify-host-targets-and-rapidly-deliver-broad-spectrum)”. Molecular Therapy, 30, 5, Pp. 1–4. doi:10.1016/j.ymthe.2022.02.015 - add\_circle do\_not\_disturb\_on Abstract Early vaccine development for coronavirus disease 2019 (COVID-19) was possible thanks to the prior knowledge that the main immunogenic protein of coronaviruses is the spike protein. Indeed, once the spike sequence of the initial severe acute respiratory... Christoph Gorgulla. 2022. “[Recent Developments in Structure-Based Virtual Screening Approaches](/publications/recent-developments-structure-based-virtual-screening-approaches)”. ArXiv Preprint ArXiv:2211.03208 Christoph Gorgulla. 2022. “[Recent Developments in Structure-Based Virtual Screening Approaches](/publications/recent-developments-structure-based-virtual-screening-approaches)”. ArXiv Preprint ArXiv:2211.03208 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](https://arxiv.org/abs/2211.03208) Drug development is a wide scientific field that faces many challenges these days. Among them are extremely high development costs, long development times, as well as a low number of new drugs that are approved each year. To solve these problems, new and... - [ descriptionPublisher's Version](https://arxiv.org/abs/2211.03208) Ivan S. Kondratov, Yurii S. Moroz, Christoph Gorgulla, Oleksandr O. Grygorenko, Igor V. Komarov, Gerhard Wagner, and Andrey A. Tolmachev. 2022. “[Challenges for Chemistry in Ukraine After the War: Ukrainian Science Requires Rebuilding and Support](/publications/challenges-chemistry-ukraine-after-war-ukrainian-science-requires-rebuilding)”. Proceedings of the National Academy of Sciences, 119, 50, Pp. e2210686119. doi:10.1073/pnas.2210686119 Ivan S. Kondratov, Yurii S. Moroz, Christoph Gorgulla, Oleksandr O. Grygorenko, Igor V. Komarov, Gerhard Wagner, and Andrey A. Tolmachev. 2022. “[Challenges for Chemistry in Ukraine After the War: Ukrainian Science Requires Rebuilding and Support](/publications/challenges-chemistry-ukraine-after-war-ukrainian-science-requires-rebuilding)”. Proceedings of the National Academy of Sciences, 119, 50, Pp. e2210686119. doi:10.1073/pnas.2210686119 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](https://www.pnas.org/doi/abs/10.1073/pnas.2210686119) The unprovoked Russian invasion has created considerable challenges for Ukrainian science. In this article, we discuss actions needed to support and rebuild Ukrainian science and educational systems. The proposed actions take into account past Ukrainian... - [ descriptionPublisher's Version](https://www.pnas.org/doi/abs/10.1073/pnas.2210686119) Julien Olivet, Soon Gang Choi, Salvador Sierra, Tina O’Grady, Mario Fuente Revenga, Florent Laval, Vladimir Botchkarev, Christoph Gorgulla, Paul Coote, Jeremy Blavier, Ezekiel Geffken, Jimit Lakhani, Kijun Song, Zoe Yeoh, Bin Hu, Anthony Varca, Jonathan Bruyr, Samira Ibrahim, Tasneem Jivanjee, Joshua Bromley, Sarah Nyquist, Aaron Richardson, Hong Yue, Yang Wang, Natalia Calonghi, Alessandra Stephan, Kerstin Spirohn, Didier Vertommen, Maria Baietti, Irma Lemmens, Hyuk-Soo Seo, Mikhail Dozmorov, Luc Willems, Jan Tavernier, Kalyan Das, Eleonora Leucci, Alejandro Hochkoeppler, Zhen-Yu Jim Sun, Michael Calderwood, Tong Hao, Alex Shalek, David Hill, Andras Boeszoermenyi, Haribabu Arthanari, Sara Buhrlage, Sirano Dhe-Paganon, Javier Gonzalez-Maeso, Franck Dequiedt, Jean-Claude Twizere, and Marc Vidal. 2022. “[Expanding the HDAC Druggable Landscape Beyond Enzymatic Inhibition](/publications/expanding-hdac-druggable-landscape-beyond-enzymatic-inhibition)”. BioRxiv. doi:10.1101/2022.12.07.519454 Julien Olivet, Soon Gang Choi, Salvador Sierra, Tina O’Grady, Mario Fuente Revenga, Florent Laval, Vladimir Botchkarev, Christoph Gorgulla, Paul Coote, Jeremy Blavier, Ezekiel Geffken, Jimit Lakhani, Kijun Song, Zoe Yeoh, Bin Hu, Anthony Varca, Jonathan Bruyr, Samira Ibrahim, Tasneem Jivanjee, Joshua Bromley, Sarah Nyquist, Aaron Richardson, Hong Yue, Yang Wang, Natalia Calonghi, Alessandra Stephan, Kerstin Spirohn, Didier Vertommen, Maria Baietti, Irma Lemmens, Hyuk-Soo Seo, Mikhail Dozmorov, Luc Willems, Jan Tavernier, Kalyan Das, Eleonora Leucci, Alejandro Hochkoeppler, Zhen-Yu Jim Sun, Michael Calderwood, Tong Hao, Alex Shalek, David Hill, Andras Boeszoermenyi, Haribabu Arthanari, Sara Buhrlage, Sirano Dhe-Paganon, Javier Gonzalez-Maeso, Franck Dequiedt, Jean-Claude Twizere, and Marc Vidal. 2022. “[Expanding the HDAC Druggable Landscape Beyond Enzymatic Inhibition](/publications/expanding-hdac-druggable-landscape-beyond-enzymatic-inhibition)”. BioRxiv. doi:10.1101/2022.12.07.519454 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](https://www.biorxiv.org/content/early/2022/12/08/2022.12.07.519454) Enzymatic pockets such as those of histone deacetylases (HDACs) are among the most favored targets for drug development. However, enzymatic inhibitors often exhibit low selectivity and high toxicity due to the existence of multiple enzyme paralogs, each... - [ descriptionPublisher's Version](https://www.biorxiv.org/content/early/2022/12/08/2022.12.07.519454) [ More arrow\_circle\_right ](/publications)