61. Bendová, M.; Heyda, J.; Wagner, Z.; Feder-Kubis, J.; Polák, J.; Tankam, T.; Sýkorová, A. (2023). Aqueous Solutions of Chiral Ionic Liquids Based on (−)–Menthol: An Experimental and Computational Study of Volumetric and Transport Properties. Journal of Molecular Liquids, 378, 121591. link
60. Singh, A. V., Katz, A., Maharjan, R. S., Gadicherla, A. K., Richter, M. H., Heyda, J., del Pino, P., Laux, P., & Luch, A. (2023). Coronavirus-mimicking nanoparticles (CorNPs) in artificial saliva droplets and nanoaerosols: Influence of shape and environmental factors on particokinetics/particle aerodynamics. Science of The Total Environment, 860, 160503. link
59. Šrut, A., Mai, S., Sazanovich, I. V, Heyda, J., Vlček, A., González, L., & Záliš, S. (2022). Nonadiabatic excited-state dynamics of ReCl(CO) 3 (bpy) in two different solvents. Physical Chemistry Chemical Physics, 24(42), 25864–25877. link
58. Ganguly, P., Bubák, D., Polák, J., Fagan, P., Dračínský, M., van der Vegt, N. F. A., Heyda, J., & Shea, J.-E. (2022). Cosolvent Exclusion Drives Protein Stability in Trimethylamine N-Oxide and Betaine Solutions. The Journal of Physical Chemistry Letters, 13(34), 7980–7986. link
57. Vasilopoulos, Y., Heyda, J., Rohlíček, J., Skořepová, E., Zvoníček, V., & Šoóš, M. (2022). Impact of Solvent–Drug Interactions on the Desolvation of a Pharmaceutical Solvate. Journal of Physical Chemistry B, 126(2), 503–512. link
56. Hervø-Hansen, S., Heyda, J., Lund, M., & Matubayasi, N. (2022). Anion-cation contrast of small molecule solvation in salt solutions. Physical Chemistry Chemical Physics, 24(5), 3238–3249. link
55. Rogers, B. A.; Okur, H. I.; Yan, C.; Yang, T.; Heyda, J., & Cremer, P. S., Weakly hydrated anions bind to polymers but not monomers in aqueous solutions. Nature Chemistry 2022, 14, 40–45. link
54. Vaněčková, E., Bouša, M., Shestivska, V., Kubišta, J., Moreno-García, P., Broekmann, P., Rahaman, M., Zlámal, M., Heyda, J., Bernauer, M., Sebechlebská, T., & Kolivoška, V. Electrochemical Reduction of Carbon Dioxide on 3D Printed Electrodes. ChemElectroChem 2021, 8(11), 2137–2149. link
53. Polák, J.; Morávek, P.; Brkljača, Z.; Vazdar, M.; Cibulka, I.; Heyda, J., Computation and volumetric insight into (p,T) effect on aqueous guanidinium chloride, The Journal of Chemical Thermodynamics 2021, 158, 106450. link
52. McGachy, L.; Heyda, J.; Tomas, J.; Čejková, J., Decanol pattern formation over a sessile aqueous decanoate droplet. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2021, 621, 126541. link
51. Záliš, S.; Heyda, J.; Šebesta, F.; Winkler, J. R.; Gray, H. B.; Vlček, A., Photoinduced hole hopping through tryptophans in proteins. Proceedings of the National Academy of Sciences 2021, 118 (11), e2024627118. link
50. Escobar, J.G.; Vaněčková, E.; Nováková Lachmanová, Š.; Vivaldi, F.; Heyda J.; Kubišta, J.; Shestivska, V.; Španěl, P.; Schwarzová-Pecková, K.; Rathouský, J.; Sebechlebská, T.; Kolivoška, V. The development of a fully integrated 3D printed electrochemical platform and its application to investigate the chemical reaction between carbon dioxide and hydrazine, Electrochimica Acta 2020, 360, 136984. link
49. Folberth, A.; Polak, J.; Heyda, J.; van der Vegt, N. F. A. Pressure, Peptides and a Piezolyte – Structural Analysis of the Effects of Pressure and TMAO on the Peptide Solvation Shell. J. Phys. Chem. B 2020, 124, 30, 6508–6519. link
48. Ganguly, P.; Polák, J.; van der Vegt, N. F. A.; Heyda, J.; Shea, J.-E.; Protein Stability in TMAO and Mixed Urea–TMAO Solutions. J. Phys. Chem. B 2020, 124, 29, 6181–6197. link
47. Polák J.; Ondo D.; Heyda J. Thermodynamics of N-Isopropylacrylamide in Water: Insight from Experiments, Simulations, and Kirkwood–Buff Analysis Teamwork. J. Phys. Chem. B 2020, 124, 12, 2495–2504. link
46. Takematsu K.; Pospisil P.; Pizl M.; Towrie M.; Heyda J.; Zalis S.; Kaiser J.T.; Winkler J.R.; Gray H.B.; Vlcek A. Hole Hopping Across a Protein-Protein Interface. J. Phys. Chem. B 2019, 123, 7, 1578–1591. link
45. Takematsu K.; Williamson H.R.; Nikolovski P.; Kaiser J.T.; Sheng Y.; Pospíšil P.; Towrie M.; Heyda J.; Hollas D.; Záliš S.; Gray H.B.; Vlček A.; Winkler J.R. Two Tryptophans Are Better Than One in Accelerating Electron Flow through a Protein. ACS Central Science, 2019, 5 (1), 192-200. link
44. Chudoba R.; Heyda J.; Dzubiella J. Tuning the collapse transition of weakly charged polymers by ion-specific screening and adsorption. Soft Matter, 2018, 14, 9631-9642. link
43. Vazdar M.; Heyda J.; Mason P. E.; Tesei G.; Allolio C.; Lund M.; Jungwirth P. Arginine “Magic”: Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides. Acc. Chem. Res., 2018, 51 (6), 1455-1464. link
42. Chudoba, R.; Heyda, J.; Dzubiella, J. Temperature-Dependent Implicit-Solvent Model of Polyethylene Glycol in Aqueous Solution. J. Chem. Theory Comput. 2017, 13 (12), 6317–6327. link
41. Tesei, G.; Vazdar, M.; Jensen, M. R.; Cragnell, C.; Mason, P. E.; Heyda, J.; Skepö, M.; Jungwirth, P.; Lund, M. Self-Association of a Highly Charged Arginine-Rich Cell-Penetrating Peptide. Proc. Natl. Acad. Sci. 2017, 114 (43), 11428-11433. link
40. Okur H. I., Hladílková J., Rembert K. B., Cho Y., Heyda J., Dzubiella J., Cremer P. S., Jungwirth P. Beyond the Hofmeister Series: Ion-Specific Effects on Proteins and Their Biological Functions. The Journal of Physical Chemistry B, 2017, 121 (9), 1997–2014. link
39. Heyda J., Okur H. I., Hladílková J., Rembert K. B., Hunn W., Yang T., Dzubiella J., Jungwirth P., Cremer P. S. Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules. Journal of the American Chemical Society, 2017, 139(2), 863–870. link
38. Dong, S., Heyda, J., Yuan, J. & Schalley, C. A. Lower critical solution temperature (LCST) phase behaviour of an ionic liquid and its control by supramolecular host-guest interactions. Chem. Commun., 2016, 52, 7970–7973, link.
37. Schulz B., Chudoba R., Heyda J., and Dzubiella, J. Tuning the critical solution temperature of polymers by copolymerization. The Journal of Chemical Physics, 2016, 143, 243119, doi.
36. Yigit C., Heyda J., Ballauff M. and Dzubiella J. Like-charged protein-polyelectrolyte complexation driven by charge patches. The Journal of Chemical Physics, 2015, 143(6), 064905, doi.
35. Yigit C., Heyda J. and Dzubiella J. Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions. The Journal of Chemical Physics, 2015, 143(6), 064904, doi.
34. Zhao, Q., Heyda, J., Dzubiella, J., Täuber, K., Dunlop, J. W. C. and Yuan, J. Sensing Solvents with Ultrasensitive Porous Poly(ionic liquid) Actuators. Advanced Materials, 2015, 27, 2913, doi.
33. Heyda, J.; Dzubiella, J. Thermodynamic Description of Hofmeister Effects on the LCST of Thermosensitive Polymers. The Journal of Physical Chemistry B 2014, 118(37), 10979-10988, doi.
32. Zhao, Q.; Dunlop, JWC.; Qiu, X.; Huang, F.; Zhang, Z.; Heyda, J.; Dzubiella, J.; Antonietti, M.; Yuan, J. An instant multi-responsive porous polymer actuator driven by solvent molecule sorption. Nature Communications 2014, 5. link
31. Werner, J.; Wernersson, E.; Ekholm, V.; Ottosson, N.; Ohrwall, G.; Heyda, J.; Persson, I.; Soderstrom, J.; Jungwirth, P. & Bjorneholm, O. Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics Journal of Physical Chemistry B, 2014, 118(25), 7119-7127, link
30. Palczynski, K.; Heimel, G.; Heyda, J.; Dzubiella, J. Growth and Characterization of Molecular Crystals of para-Sexiphenyl by All-Atom Computer Simulations. Crystal Growth & Design 2014, 14(8), 3791-3799. link
29. Heyda, J.; Soll, S.; Yuan, J.; Dzubiella, J. Thermodynamic Description of the LCST of Charged Thermoresponsive Copolymers. Macromolecules 2014, 47(6), 2096-2102. link
28. Krizek, T.; Kubickova, A.; Hladilkova, J.; Coufal, P.; Heyda, J.; Jungwirth, P. Electrophoretic mobilities of neutral analytes and electroosmotic flow markers in aqueous solutions of Hofmeister salts. Electrophoresis 2014, 35(5), 617-624. link
27. Hladilkova, J.; Heyda, J.; Rembert, K. B.; Okur, H. I.; Kurra, Y.; Liu, W. S. R.; Hilty, C.; Cremer, P. S.; Jungwirth, P. Effects of End-Group Termination on Salting-Out Constants for Triglycine. Journal of Physical Chemistry Letters 2013, 4 (23), 4069-4073. link
26. Paterova, J.; Rembert, K. B.; Heyda, J.; Kurra, Y.; Okur, H. I.; Liu, W. S. R.; Hilty, C.; Cremer, P. S.; Jungwirth, P. Reversal of the Hofmeister Series: Specific Ion Effects on Peptides. Journal of Physical Chemistry B 2013, 117 (27), 8150-8158. link
25. Stepankova, V.; Paterova, J.; Damborsky, J.; Jungwirth, P.; Chaloupkova, R.; Heyda, J. Cation-Specific Effects on Enzymatic Catalysis Driven by Interactions at the Tunnel Mouth. Journal of Physical Chemistry B 2013, 117 (21), 6394-6402. link
24. Heyda, J.; Muzdalo, A.; Dzubiella, J. Rationalizing Polymer Swelling and Collapse under Attractive Cosolvent Conditions. Macromolecules 2013, 46 (3), 1231-1238. link
23. Pokorna, J.; Heyda, J.; Konvalinka, J. Ion specific effects of alkali cations on the catalytic activity of HIV-1 protease. Faraday Discussions 2013, 160, 359-370. link
22. Buchholz, M.; Goletz, C. M.; Grossmann, F.; Schmidt, B.; Heyda, J.; Jungwirth, P. Semiclassical Hybrid Approach to Condensed Phase Molecular Dynamics: Application to the I2Kr17 Cluster. Journal of Physical Chemistry A 2012, 116 (46), 11199-11210. link
21. Rembert, K. B.; Paterova, J.; Heyda, J.; Hilty, C.; Jungwirth, P.; Cremer, P. S. Molecular Mechanisms of Ion-Specific Effects on Proteins. Journal of the American Chemical Society 2012, 134 (24), 10039-10046. link
20. Kubickova, A.; Krizek, T.; Coufal, P.; Vazdar, M.; Wernersson, E.; Heyda, J.; Jungwirth, P. Overcharging in Biological Systems: Reversal of Electrophoretic Mobility of Aqueous Polyaspartate by Multivalent Cations. Physical Review Letters 2012, 108 (18). link
19. Wernersson, E.; Heyda, J.; Kubickova, A.; Krizek, T.; Coufal, P.; Jungwirth, P. Counterion condensation in short cationic peptides: Limiting mobilities beyond the Onsager-Fuoss theory. Electrophoresis 2012, 33 (6), 981-989. link
18. Heyda, J.; Dzubiella, J. Ion-specific counterion condensation on charged peptides: Poisson-Boltzmann vs. atomistic simulations. Soft Matter 2012, 8 (36), 9338-9344. link
17. Wernersson, E.; Heyda, J.; Vazdar, M.; Lund, M.; Mason, P. E.; Jungwirth, P. Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface. Journal of Physical Chemistry B 2011, 115 (43), 12521-12526. link
16. Vazdar, M.; Vymetal, J.; Heyda, J.; Vondrasek, J.; Jungwirth, P. Like-Charge Guanidinium Pairing from Molecular Dynamics and Ab Initio Calculations. Journal of Physical Chemistry A 2011, 115 (41), 11193-11201. link
15. Heyda, J.; Kozisek, M.; Bednarova, L.; Thompson, G.; Konvalinka, J.; Vondrasek, J.; Jungwirth, P. Urea and Guanidinium Induced Denaturation of a Trp-Cage Miniprotein. Journal of Physical Chemistry B 2011, 115 (28), 8910-8924. link
14. Paterova, J.; Heyda, J.; Jungwirth, P.; Shaffer, C. J.; Revesz, A.; Zins, E. L.; Schroder, D. Microhydration of the Magnesium(II) Acetate Cation in the Gas Phase. Journal of Physical Chemistry A 2011, 115 (25), 6813-6819. link
13. Miller, A. E.; Petersen, P. B.; Hollars, C. W.; Saykally, R. J.; Heyda, J.; Jungwirth, P. Behavior of beta-Amyloid 1-16 at the Air-Water Interface at Varying pH by Nonlinear Spectroscopy and Molecular Dynamics Simulations. Journal of Physical Chemistry A 2011, 115 (23), 5873-5880. link
12. Kubickova, A.; Krizek, T.; Coufal, P.; Wernersson, E.; Heyda, J.; Jungwirth, P. Guanidinium Cations Pair with Positively Charged Arginine Side Chains in Water. Journal of Physical Chemistry Letters 2011, 2 (12), 1387-1389. link
11. Mason, P. E.; Heyda, J.; Fischer, H. E.; Jungwirth, P. Specific Interactions of Ammonium Functionalities in Amino Acids with Aqueous Fluoride and Iodide. Journal of Physical Chemistry B 2010, 114 (43), 13853-13860. link
10. Wernersson, E.; Heyda, J.; Kubickova, A.; Krizek, T.; Coufal, P.; Jungwirth, P. Effect of Association with Sulfate on the Electrophoretic Mobility of Polyarginine and Polylysine. Journal of Physical Chemistry B 2010, 114 (36), 11934-11941. link
9. Heyda, J.; Lund, M.; Oncak, M.; Slavicek, P.; Jungwirth, P. Reversal of Hofmeister Ordering for Pairing of NH4+ vs Alkylated Ammonium Cations with Halide Anions in Water. Journal of Physical Chemistry B 2010, 114 (33), 10843-10852. link
8. Heyda, J.; Mason, P. E.; Jungwirth, P. Attractive Interactions between Side Chains of Histidine-Histidine and Histidine-Arginine-Based Cationic Dipeptides in Water. Journal of Physical Chemistry B 2010, 114 (26), 8744-8749. link
7. Schroder, D.; Duchackova, L.; Jusinski, I.; Eckert-Maksic, M.; Heyda, J.; Tuma, L.; Jungwirth, P. Characterization of the triple ion [(CH3)(4)N+center dot PF6-center dot(CH3)(4)N+] in the gas-phase. Chemical Physics Letters 2010, 490 (1-3), 14-18. link
6. Heyda, J.; Vincent, J. C.; Tobias, D. J.; Dzubiella, J.; Jungwirth, P. Ion Specificity at the Peptide Bond: Molecular Dynamics Simulations of N-Methylacetamide in Aqueous Salt Solutions. Journal of Physical Chemistry B 2010, 114 (2), 1213-1220. link
5. Ottosson, N.; Heyda, J.; Wernersson, E.; Pokapanich, W.; Svensson, S.; Winter, B.; Ohrwall, G.; Jungwirth, P.; Bjorneholm, O. The influence of concentration on the molecular surface structure of simple and mixed aqueous electrolytes. Physical Chemistry Chemical Physics 2010, 12 (36), 10693-10700. link
4. Vondrasek, J.; Mason, P. E.; Heyda, J.; Collins, K. D.; Jungwirth, P. The Molecular Origin of Like-Charge Arginine-Arginine Pairing in Water. Journal of Physical Chemistry B 2009, 113 (27), 9041-9045. link
3. Heyda, J.; Hrobarik, T.; Jungwirth, P. Ion-Specific Interactions between Halides and Basic Amino Acids in Water. Journal of Physical Chemistry A 2009, 113 (10), 1969-1975. link
2. Mason, P. E.; Dempsey, C. E.; Vrbka, L.; Heyda, J.; Brady, J. W.; Jungwirth, P. Specificity of Ion-Protein Interactions: Complementary and Competitive Effects of Tetrapropylammonium, Guanidinium, Sulfate, and Chloride Ions. Journal of Physical Chemistry B 2009, 113 (10), 3227-3234. link
1. Heyda, J.; Pokorna, J.; Vrbka, L.; Vacha, R.; Jagoda-Cwiklik, B.; Konvalinka, J.; Jungwirth, P.; Vondrasek, J. Ion specific effects of sodium and potassium on the catalytic activity of HIV-1 protease. Physical Chemistry Chemical Physics 2009, 11 (35), 7599-7604. link
Computer modeling of complex systems 