Tomasz K. Piskorz

Tomasz K. Piskorz

Computational Chemist | Post-doc at Duarte Group at Oxford University

Publications

The most updated list of my publications is available at my Google Scholar profile.

If you do not have access to these articles, just drop me an e-mail, I will be happy to provide you a copy of the manuscript.

  1. H. Zhou,‡ T.K. Piskorz,‡ K. Liu, Y. Lu, F. Duarte, P. Lusby, “Dissecting the Effects of Cage Structure in the Catalytic Activation of Imide Chloronium Ion Donors”, J. Am. Chem. Soc. 2025, 147, 13, 11456. doi.org:10.1021/jacs.5c01249

  2. T.K. Piskorz ,* V. Lakshminarayanan, A. H. de Vries, J. van Esch,* ”Fiber formation seen through the high-resolution computational microscope,” Faraday Discussion, 2025.doi.org:10.1039/D4FD00188E

  3. T.K. Piskorz, B. Lee, S. Zhan, F. Duarte, “metallicious: Automated force-field parametrization of covalently bound metals for supramolecular structures,” J. Chem. Theory Comput., 20, 20, 9060–9071, 2024. doi.org:10.1021/acs.jctc.4c00850

  4. V. Martí-Centelles, T. K. Piskorz, F. Duarte. CageCavityCalc (C3): A computational tool for calculating and visualizing cavities in Molecular Cages. J. Chem. Inf. Model. 2024, 64, 14, 5604–5616. doi.org:10.1021/acs.jcim.4c0035

  5. P. J. Boaler, T. K. Piskorz, L. E. Bickerton, J. Wang, F. Duarte, G. C. Lloyd-Jones, P. J. Lusby. Origins of High-Activity Cage-Catalyzed Michael Addition.J. Am. Chem. Soc. 2024, 146, 19317−19326. doi.org:10.1021/jacs.4c05160

  6. T. K. Piskorz, L. Perez-Chirinos, B. Qiao, I. R. Sasselli. Tips and Tricks in the Modeling of Supramolecular Peptide Assemblies. ACS Omega. 2024, 9, 29, 31254–31273. doi.org:10.1021/acsomega.4c02628

  7. K. G. Andrews, T.K. Piskorz, P. N. Horton, S. J. Coles. Enzyme-like acyl transfer catalysis in a bifunctional organic cage. J. Am. Chem. Soc. 2024, 146, 17887−17897. doi.org:10.1021/jacs.4c03560

  8. T. K. Piskorz, V. Martí Centelles, R. Spicer, F. Duarte, P. Lusby. Picking the Lock of Coordination Cage Catalysis. Chem. Sci. 2023, 14, 11300-11331. doi.org:10.1039/d3sc02586a

  9. T.K. Piskorz,, V. Martí-Centelles, T. A. Young, P. J. Lusby, F. Duarte. Computational Modeling of Supramolecular Metallo-organic Cages-Challenges and Opportunities. ACS Catalysis, 2022, 5806–5826. doi:10.1021/acscatal.2c00837

  10. T.K. Piskorz, A. H. de Vries, J. H. van Esch. How the Choice of Force-Field Affects the Stability and Self-Assembly Process of Supramolecular CTA Fibers . J. Chem. Theory Comput., 2022, 18(1), 431–440. doi:10.1021/acs.jctc.1c00257

  11. Q. Liu, Z. Yuan, M. Zhao, M. Huisman, G. Drewes, T.K. Piskorz, S. Mytnyk, G.J.M. Koper, E. Mendes, J.H. van Esch, (2020), Interfacial micro‐compartmentalization by kinetic control of selective interfacial accumulation, Angew. Chem. Int. Ed., 2020, 59, 23748. doi:10.1002/anie.202009701

  12. Y. Wang, T.K. Piskorz, M. Lovrak, E. Mendes, X. Guo, R. Eelkema, J.H. van Esch, Transient Supramolecular Hydrogels Formed by Aging‐Induced Seeded Self‐Assembly of Molecular Hydrogelators. Adv. Sci., 2020, 7, 1902487. doi:10.1002/advs.201902487

  13. T.K. Piskorz, C. Gobbo, S.J. Marrink, S. De Feyter, A.H. De Vries, J.H. van Esch. Nucleation Mechanisms of Self-Assembled Physisorbed Monolayers on Graphite. J. Phys. Chem. C, 2019, 123, 28, 17510-17520. doi:10.1021/acs.jpcc.9b01234

  14. T.K. Piskorz, A.H. de Vries, S. De Feyter, J.H. van Esch, Mechanism of Ostwald Ripening in 2D Physisorbed Assemblies at Molecular Time and Length Scale by Molecular Dynamics Simulations, J. Phys. Chem. C, 2018, 122, 42, 24380-24385, doi:10.1021/acs.jpcc.8b06432.

  15. I.P. Moreira, T.K. Piskorz, J.H. van Esch, T. Tuttle, R.V. Ulijn, Biocatalytic Self-Assembly of Tripeptide Gels and Emulsions, Langmuir, 2017, 33, 20, 4986-4995. doi:10.1021/acs.langmuir.7b00428.

  16. T.K. Piskorz, A. Ochab-Marcinek, A Universal Model of Restricted Diffusion for Fluorescence Correlation Spectroscopy, J. Phys. Chem. B, 2014, 118, 18, 4906-4912. doi:10.1021/jp502467u.