| Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations P Das, T Sercu, K Wadhawan, I Padhi, S Gehrmann, F Cipcigan, ... Nature Biomedical Engineering 5 (6), 613-623, 2021 | 315 | 2021 |
| Signature properties of water: Their molecular electronic origins VP Sokhan, AP Jones, FS Cipcigan, J Crain, GJ Martyna Proceedings of the National Academy of Sciences 112 (20), 6341-6346, 2015 | 66 | 2015 |
| Hydrogen bonding and molecular orientation at the liquid–vapour interface of water FS Cipcigan, VP Sokhan, AP Jones, J Crain, GJ Martyna Physical Chemistry Chemical Physics 17 (14), 8660-8669, 2015 | 52 | 2015 |
| Electronically coarse-grained model for water A Jones, F Cipcigan, VP Sokhan, J Crain, GJ Martyna Physical Review Letters 110 (22), 227801, 2013 | 36 | 2013 |
| Structure and hydrogen bonding at the limits of liquid water stability F Cipcigan, V Sokhan, G Martyna, J Crain Scientific reports 8 (1), 1718, 2018 | 33 | 2018 |
| Switching cytolytic nanopores into antimicrobial fractal ruptures by a single side chain mutation K Hammond, F Cipcigan, K Al Nahas, V Losasso, H Lewis, J Cama, ... ACS nano 15 (6), 9679-9689, 2021 | 24 | 2021 |
| Membrane binding of antimicrobial peptides is modulated by lipid charge modification PW Simcock, M Bublitz, F Cipcigan, MG Ryadnov, J Crain, PJ Stansfeld, ... Journal of Chemical Theory and Computation 17 (2), 1218-1228, 2021 | 22 | 2021 |
| Electronic coarse graining: Predictive atomistic modeling of condensed matter FS Cipcigan, J Crain, VP Sokhan, GJ Martyna Reviews of Modern Physics 91 (2), 025003, 2019 | 21 | 2019 |
| Molecular-scale remnants of the liquid-gas transition in supercritical polar fluids VP Sokhan, A Jones, FS Cipcigan, J Crain, GJ Martyna Physical review letters 115 (11), 117801, 2015 | 21 | 2015 |
| Membrane permeability in cyclic peptides is modulated by core conformations F Cipcigan, P Smith, J Crain, A Hogner, L De Maria, A Llinas, E Ratkova Journal of Chemical Information and Modeling 61 (1), 263-269, 2020 | 16 | 2020 |
| Electronically coarse-grained molecular dynamics using quantum Drude oscillators AP Jones, J Crain, FS Cipcigan, VP Sokhan, M Modani, GJ Martyna Molecular Physics 111 (22-23), 3465-3477, 2013 | 16 | 2013 |
| Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions F Cipcigan, AP Carrieri, EO Pyzer-Knapp, R Krishna, YW Hsiao, M Winn, ... The Journal of Chemical Physics 148 (24), 2018 | 14 | 2018 |
| Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed FS Cipcigan, VP Sokhan, J Crain, GJ Martyna Journal of Computational Physics 326, 222-233, 2016 | 14 | 2016 |
| Accelerating antimicrobial discovery with controllable deep generative models and molecular dynamics P Das, T Sercu, K Wadhawan, I Padhi, S Gehrmann, F Cipcigan, ... arXiv preprint arXiv:2005.11248, 2020 | 13 | 2020 |
| Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets F Cipcigan, J Booth, RNB Ferreira, CR Santo, M Steiner NeurIPS 2023 AI for Materials, 2023 | 8 | 2023 |
| MacroConf–dataset & workflows to assess cyclic peptide solution structures D Crusius, JR Schnell, F Cipcigan, PC Biggin Digital Discovery 2 (4), 1163-1177, 2023 | 6 | 2023 |
| A Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model E Soares, F Cipcigan, D Zubarev, EV Brazil NeurIPS 2023 AI for Science Workshop, 2023 | 5 | 2023 |
| Machine guided discovery of novel carbon capture solvents JL McDonagh, BH Wunsch, S Zavitsanou, A Harrison, B Elmegreen, ... arXiv preprint arXiv:2303.14223, 2023 | 5 | 2023 |
| Chemical space analysis and property prediction for carbon capture solvent molecules JL McDonagh, S Zavitsanou, A Harrison, D Zubarev, T van Kessel, ... Digital Discovery 3 (3), 528-543, 2024 | 4 | 2024 |
| Artificial intelligence designed antimicrobial peptides P Das, F Cipcigan, JL Hedrick, YY Yang, K Wadhawan, I Padhi, EC Vijil, ... US Patent App. 17/487,225, 2022 | 4 | 2022 |
Jason CrainIBM Research Europe and Visiting Professor University of OxfordVerified email at ibm.com
