| HAC-Net: A hybrid attention-based convolutional neural network for highly accurate protein–ligand binding affinity prediction GW Kyro, RI Brent, VS Batista Journal of Chemical Information and Modeling 63 (7), 1947-1960, 2023 | 19 | 2023 |
| Structural basis for reduced dynamics of three engineered HNH endonuclease Lys-to-Ala mutants for the clustered regularly interspaced short palindromic repeat (CRISPR … J Wang, E Skeens, PR Arantes, F Maschietto, B Allen, GW Kyro, GP Lisi, ... Biochemistry 61 (9), 785-794, 2022 | 11 | 2022 |
| Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase F Maschietto, UN Morzan, F Tofoleanu, A Gheeraert, A Chaudhuri, ... Nature communications 14 (1), 2239, 2023 | 7 | 2023 |
| MDiGest: A Python package for describing allostery from molecular dynamics simulations F Maschietto, B Allen, GW Kyro, VS Batista The Journal of Chemical Physics 158 (21), 2023 | 4 | 2023 |
| Twisting and swiveling domain motions in Cas9 to recognize target DNA duplexes, make double-strand breaks, and release cleaved duplexes J Wang, PR Arantes, M Ahsan, S Sinha, GW Kyro, F Maschietto, B Allen, ... Frontiers in molecular biosciences 9, 1072733, 2023 | 4 | 2023 |
| The landscape of computational approaches for artificial photosynthesis KR Yang, GW Kyro, VS Batista Nature Computational Science 3 (6), 504-513, 2023 | 3 | 2023 |
| ChemSpaceAL: An efficient active learning methodology applied to protein-specific molecular generation GW Kyro, A Morgunov, RI Brent, VS Batista Journal of Chemical Information and Modeling, 2023 | 2 | 2023 |
| Mapping N-to C-terminal allosteric coupling through disruption of a putative CD74 activation site in D-dopachrome tautomerase E Chen, V Widjaja, G Kyro, B Allen, P Das, VM Prahaladan, V Bhandari, ... Journal of Biological Chemistry 299 (6), 2023 | 2 | 2023 |
| Quantum convolutional neural networks for multi-channel supervised learning AM Smaldone, GW Kyro, VS Batista Quantum Machine Intelligence 5 (2), 41, 2023 | 1 | 2023 |
| CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability GW Kyro, MT Martin, ED Watt, VS Batista arXiv: DOI: https://arxiv.org/abs/2403.07632, 2024 | | 2024 |
| Electrostatic networks for characterization of allosteric pathways: Allosteric paths in Cas9 apo, DNA-and RNA-bound forms F Maschietto, GW Kyro, B Allen, PR Arantes, G Palermo, GP Lisi, ... Biophysical Journal 122 (3), 31a, 2023 | | 2023 |
| The Heat is On: Temperature Increase Mimics Allosteric Signaling in Imidazole-Glycerol Phosphate Synthase F Maschietto, U Morzan, F Tofoleanu, A Gheeraert, A Chaudhuri, G Kyro, ... | | 2022 |
| Variable anion recognition sites in phosphorescent rhenium (I) polypyridyl-based sensors G Kyro American Chemical Society SciMeetings 1 (1), 2020 | | 2020 |
| Photophysics of Binuclear Rhenium(I) Tricarbonyl Complexes and Their Employment as Highly Sensitive Anion Sensors AJL GW Kyro http://dx.doi.org/10.13140/RG.2.2.29980.56962, 2020 | | 2020 |
| Amide protons as binding groups in a polypyridyl rhenium (I) sensor G Kyro, L Schmitt, J Ainsworth, A Lees ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Photophysics of rhenium (I) polypyridyl-based complexes and their employment as highly sensitive anion sensors GW Kyro, AJ Lees | | |
| Supplementary Information for The Heat is On: Temperature Increase Mimics Allosteric Signaling in Imidazole-Glycerol Phosphate Synthase F Maschietto, UN Morzan, F Tofoleanu, A Gheeraert, A Chaudhuri, ... | | |
