| An open-source drug discovery platform enables ultra-large virtual screens C Gorgulla, A Boeszoermenyi, ZF Wang, PD Fischer, PW Coote, ... Nature 580 (7805), 663-668, 2020 | 426 | 2020 |
| Cryo-EM structure of an activated GPCR–G protein complex in lipid nanodiscs M Zhang, M Gui, ZF Wang, C Gorgulla, J Yu, H Wu, ZYJ Sun, C Klenk, ... Nature Structural & Molecular Biology 28, 258–267, 2021 | 80 | 2021 |
| A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening C Gorgulla, KMP Das, KE Leigh, M Cespugli, PD Fischer, ZF Wang, ... iScience 24 (2), 102021, 2021 | 60 | 2021 |
| Non-covalent SARS-CoV-2 Mpro inhibitors developed from in silico screen hits GG Rossetti, MA Ossorio, S Rempel, A Kratzel, VS Dionellis, S Barriot, ... Scientific reports 12 (1), 2505, 2022 | 47 | 2022 |
| Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches C Gorgulla, A Jayaraj, K Fackeldey, H Arthanari Current opinion in chemical biology 69, 102156, 2022 | 25 | 2022 |
| N-Acyl homoserine lactone analog modulators of the Pseudomonas aeruginosa Rhll quorum sensing signal synthase D Shin, C Gorgulla, ME Boursier, N Rexrode, EC Brown, H Arthanari, ... ACS Chemical Biology 14 (10), 2305-2314, 2019 | 25 | 2019 |
| Industry applications of neutral-atom quantum computing solving independent set problems J Wurtz, PLS Lopes, C Gorgulla, N Gemelke, A Keesling, S Wang arXiv preprint arXiv:2205.08500v2, 2024 | 22 | 2024 |
| VirtualFlow Ants - Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization C Gorgulla, SS Çınaroğlu, PD Fischer, K Fackeldey, G Wagner, ... International Journal of Molecular Sciences 22 (11), 5807, 2021 | 21 | 2021 |
| A biphenyl inhibitor of eIF4E targeting an internal binding site enables the design of cell-permeable PROTAC-degraders PD Fischer, E Papadopoulos, JM Dempersmier, ZF Wang, RP Nowak, ... European journal of medicinal chemistry 219, 113435, 2021 | 18 | 2021 |
| Irisin acts through its integrin receptor in a two-step process involving extracellular Hsp90α A Mu, TE Wales, H Zhou, SV Draga-Coletă, C Gorgulla, KA Blackmore, ... Molecular Cell 83 (11), 1903-1920. e12, 2023 | 11 | 2023 |
| Accounting of receptor flexibility in ultra-large virtual screens with VirtualFlow using a grey wolf optimization method C Gorgulla, K Fackeldey, G Wagner, H Arthanari Supercomputing frontiers and innovations 7 (3), 4, 2020 | 10 | 2020 |
| VirtualFlow 2.0 - The Next Generation Drug Discovery Platform Enabling Adaptive Screens of 69 Billion Molecules C Gorgulla, AK Nigam, M Koop, SS Cinaroglu, C Secker, M Haddadnia, ... bioRxiv, 2023 | 8 | 2023 |
| A systematic approach to identify host targets and rapidly deliver broad-spectrum antivirals J Olivet, SB Maseko, AN Volkov, ..., C Gorgulla Molecular Therapy 30 (5), 1797-1800, 2022 | 6 | 2022 |
| Recent developments in ultralarge and structure-based virtual screening approaches C Gorgulla Annual Review of Biomedical Data Science 6, 229-258, 2023 | 5 | 2023 |
| Free energy methods involving Quantum Physics, Path Integrals, and virtual screenings: development, implementation and application in drug discovery C Gorgulla | 5 | 2018 |
| Targeting ROS production through inhibition of NADPH oxidases J Reis, C Gorgulla, M Massari, S Marchese, S Valente, B Noce, L Basile, ... Nature Chemical Biology 19 (12), 1540-1550, 2023 | 4 | 2023 |
| Challenges for chemistry in Ukraine after the war: Ukrainian science requires rebuilding and support IS Kondratov, YS Moroz, C Gorgulla, OO Grygorenko, IV Komarov, ... Proceedings of the National Academy of Sciences 119 (50), e2210686119, 2022 | 4 | 2022 |
| A community effort in SARS‐CoV‐2 drug discovery J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ... Molecular Informatics 43 (1), e202300262, 2024 | 2 | 2024 |
| Identification of small molecule antivirals against HTLV-1 by targeting the hDLG1-Tax-1 protein-protein interaction SB Maseko, Y Brammerloo, I Van Molle, A Sogues, C Martin, C Gorgulla, ... Antiviral research 217, 105675, 2023 | 2 | 2023 |
| Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer P Schleich, LB Kristensen, D Avagliano, M Bagherimehrab, A Aldossary, ... arXiv preprint arXiv:2401.09268, 2024 | 1 | 2024 |
Haribabu ArthanariHarvard Medical SchoolVerified email at hms.harvard.edu
