52. Vito F. Palmisano, Nuria Anguita-Ortiz, Shirin Faraji and Juan J. Nogueira.
Light-Induced Control of Voltage Gated Ion Channels.
Submitted 2023.
Preprint: 10.26434/chemrxiv-2022-q2603
51. Vito F. Palmisano, Claudio Agnorelli, David Erritzoe, Andrea Fagiolini, Shirin Faraji, and Juan J. Nogueira.
Characterization of the Binding Poses of Classical and Photoswitchable Psychedelics Interacting with 5-HT2AR.
Submitted 2023.
Preprint: 10.26434/chemrxiv-2023-0jwg5
48. Lorena Ruano, Marcos Mandado, and Juan J. Nogueira.
Automatic Characterization of Drug/Amino Acid Interactions by Energy Decomposition Analysis
Theoretical Chemistry Accounts 2023, 142, 55. DOI: 10.1007/s00214-023-02997-8
Preprint: 10.21203/rs.3.rs-2674723/v1
47. Jesús Lucia Tamudo, Sergio Díaz-Tendero, and Juan J. Nogueira.
Physical Chemistry Chemical Physics, 2023, Accepted Manuscript. DOI: 10.1039/D3CP00884C.
Preprint: 10.26434/chemrxiv-2023-l1n1p
46.Vito F. Palmisano, Shirin Faraji, and Juan J. Nogueira.
Physical Chemistry Chemical Physics, 2023, 25, 8331-8335. DOI: 10.1039/D2CP05678J.
Preprint: 10.26434/chemrxiv-2022-gkwnf
45. Jesús Lucia Tamudo, Juan J. Nogueira and Sergio Díaz-Tendero.
An Efficient Multilayer Approach to Model DNA-Based Nano-Biosensors.
The Journal of Physical Chemsitry C 2023, 127 1513-1525. DOI: 10.1021/acs.jpcb.2c07225.
Preprint: 10.26434/chemrxiv-2022-d8w78
44. Álvaro Pérez-Barcia, Gustavo Cárdenas, Juan J. Nogueira and Marcos Mandado.
Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis.
Journal of Chemical Information and Modeling 2023, 63, 882-897. DOI: 10.1021/acs.jcim.2c01184.
Preprint: 10.26434/chemrxiv-2022-8686w
43.Raúl Alvarado, Gustavo Cárdenas, Juan J. Nogueira, Nicolás Ramos-Berdullas, and Marcos Mandado.
Membranes 2023, 13, 28. DOI: 10.3390/membranes13010028.
Preprint: 10.20944/preprints202211.0283.v1
42. Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, and Juan J. Nogueira.
MoBioTools: A Toolkit to Setup QM/MM Calculations.
Journal of Computational Chemistry, 2022, 44, 516–533. DOI: doi.org/10.1002/jcc.27018.
Preprint: 10.26434/chemrxiv-2022-cncp2
41. Jesús Lucia-Tamudo, Gustavo Cárdenas, Nuria Anguita-Ortiz, Sergio Díaz-Tendero and Juan J. Nogueira.
Journal of Chemical Information and Modeling 2022, 62, 3365–3380. DOI: 10.1021/acs.jcim.2c00234.
Preprint: 10.26434/chemrxiv-2022-629k2
40. Juan J. Nogueira.
New Challenges for Photopharmacology and Computational Modelling.
Trends in Biochemical Sciences, 2022, 47, 822–823. DOI: 10.1016/j.tibs.2022.05.003.
39. P. Bernát Szabó, Francesc Sabanés Zariquiey, and Juan J. Nogueira.
Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations.
Journal of Chemical Information and Modeling 2021, 61, 5508–5523. DOI: 10.1021/acs.jcim.1c00924.
Preprint: 10.33774/chemrxiv-2021-0dwfq
38. Gustavo Cárdenas, Álvaro Pérez-Barcia, Marcos Mandado, and Juan J. Nogueira.
Characterization of Cisplatin/Membrane Interactions by QM/MM Energy Decomposition Analysis.
Physical Chemistry Chemical Physics, 2021, 23, 20533-20540. DOI: 10.1039/D1CP03382D.
Preprint: 10.33774/chemrxiv-2021-45h42-v3
37. Gustavo Cárdenas, Ivan Trentin, Ludwig Schwiedrzik, David Hernández-Castillo, Grace A. Lowe, Julian Kund, Christine Kranz, Sarah Klinger, Robert Stach, Boris Mizaikoff, Philipp Marquetand, Juan J. Nogueira, Carsten Streb, and Leticia González.
Chemical Science, 2021, 12, 12918-12927. DOI: 10.1039/D1SC03239A.
Preprint: 10.33774/chemrxiv-2021-7w62s
36. Lorena Ruano, Gustavo Cárdenas, and Juan J. Nogueira.
The Permeation Mechanism of Cisplatin through a Dioleoylphosphocholine Bilayer.
ChemPhysChem, 2021, 22, 1251-1261, DOI: 10.1002/cphc.202100059
Preprint: 10.26434/chemrxiv.12917957.v2
35. Vito F. Palmisano, Carlos Gómez-Rodellar, Hannah Pollak, Gustavo Cárdenas, Ben Corry, Shirin Faraji, and Juan J. Nogueira.
Binding of Azobenzene and p-Diaminoazobenzene to the Human Voltage-Gated Sodium Channel NaV1.4.
Physical Chemistry Chemical Physics, 2021, 23, 3552-3564, DOI: 10.1039/D0CP06140A.
Preprint: 10.26434/chemrxiv.13311692.v1
34. Gustavo Cárdenas and Juan J. Nogueira.
Stacking Effects on Anthraquinone/DNA Charge-Transfer Electronically Excited States.
Molecules, 2020, 25, 5927, DOI: 10.3390/molecules25245927
Preprint: 10.20944/preprints202011.0047.v1
33. Gustavo Cárdenas and Juan J. Nogueira.
International Journal of Quantum Chemistry, 2020, 121, e26533, DOI: 10.1002/qua.26533
Preprint: 10.26434/chemrxiv.12917930.v1
32. Lea M. Ibele, Pedro A. Sánchez-Murcia, Sebastian Mai, Juan J. Nogueira, and Leticia González.
The Journal of Physical Chemistry Letters 2020, 11, 7483-7488, DOI: 10.1021/acs.jpclett.0c02193
31. Pedro A. Sánchez-Murcia, Juan J. Nogueira, Felix Plasser, and Leticia González.
Chemical Science 2020, 11, 7685-7693, DOI: 10.1039/D0SC01684E
30. Maria S. Legina, Juan J. Nogueira, Wolfgang Kandioller, Michael A. Jakupec, Leticia González, and Bernhard K. Keppler
Journal of Biological Inorganic Chemistry 2020, 25, 451-465, DOI: 10.1007/s00775-020-01775-2.
29. Isolde Sandler, Juan J. Nogueira, and Leticia González.
Solvent Reorganization Triggers Photo-induced Solvated Electron Generation in Solvated Phenol.
Physical Chemistry Chemical Physics 2019, 21, 14261-14269, DOI: 10.1039/C8CP06656F.
28. J. Patrick Zobel, Juan J. Nogueira, and Leticia González.
Physical Chemistry Chemical Physics 2019, 21, 13906-13915, DOI: 10.1039/C8CP03273D.
27. Martina De Vetta, Omar Baig, Dorika Steen, Juan J. Nogueira, Leticia González.
Molecules 2018, 23, 2932. DOI: 10.3390/molecules23112932.
26. Juan J. Nogueira, Sven Rossbach, Christian Ochsenfeld, and Leticia González.
Journal of Chemical Theory and Computation 2018, 14, 4298–4308. DOI: 10.1021/acs.jctc.8b00185.
25. Martina De Vetta, Leticia González, and Juan J. Nogueira.
Hydrogen Bonding Regulates the Stability of Liposome-encapsulated Chlorin Photosensitizers.
ChemistryOpen 2018, 7, 475-483. DOI: 10.1002/open.201800050.
24. J. Patrick Zobel, Moritz Heindl, Juan J. Nogueira, and Leticia González.
Journal of Chemical Theory and Computation 2018, 14, 3205–3217. DOI: 10.1021/acs.jctc.8b00198.
23. J. Patrick Zobel, Juan J. Nogueira, and Leticia González.
The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene.
Chemistry – A European Journal 2018, 24, 5379-5387. DOI: 10.1002/chem.201705854.
22. Juan J. Nogueira and Leticia González.
Computational Photophysics in the Presence of an Environment.
Annual Reviews of Physical Chemistry 2018, 69, 473-497. DOI: 10.1146/annurev-physchem-050317-021013.
21. Martina De Vetta, Maximilam F. S. J. Menger, Juan J. Nogueira, and Leticia González.
Solvent Effects on Electronically Excited States: QM/Continuum vs QM/Explicit Models.
The Journal of Physical Chemistry B 2018, 122, 2975-2984. DOI: 10.1021/acs.jpcb.7b12560. Special Issue “Manuel Yáñez and Otilia Mó Festschrift”.
20. P. Sánchez-Murcia, Juan J. Nogueira, and L. González.
Exciton Localization on Ru-based Photosensitizers Induced by Binding to Lipid Membranes.
The Journal of Physical Chemistry Letters 2018, 9, 683-688. DOI: 10.1021/acs.jpclett.7b03357.
19. C. Rauer, Juan J. Nogueira, P. Marquetand, and Leticia González.
Stepwise Photosensitized Thymine Dimerization Mediated by an Exciton Intermediate.
Monatshefte für Chemie - Chemical Monthly 2018, 149, 1-9. DOI: 10.1007/s00706-017-2108-4.
18. Juan J. Nogueira, Felix Plasser, and Leticia González.
Chemical Science 2017, 8, 5682-5691. DOI: 10.1039/C7SC01600J.
17. Juan J. Nogueira, Alice Corani, Amal El Nahhas, Alessandro Pezzella, Marco d'Ischia, Leticia González, and Villy Sundström.
The Journal of Physical Chemistry Letters 2017, 8, 1004-1008. DOI: 10.1021/acs.jpclett.6b03012.
16. Juan J. Nogueira, Maximiliam Meixner, Marius Bittermann, and Leticia González
Impact of Lipid Environment on Photodamage Activation of Methylene Blue.
ChemPhotoChem 2017, 1, 178-182. DOI: 10.1002/cptc.201600062.
15. Joanna Czapla-Masztafiak, Juan J. Nogueira, Ewelina Lipiec, Wojciech M. Kwiatek, Bayden R. Wood, Glen B. Deacon, Yves Kayser, Daniel L. A. Fernandes, Mariia V. Pavliuk, Jakub Szlachetko, Leticia González, and Jacinto Sá.
The Journal of Physical Chemistry Letters 2017, 8, 805-811. DOI: 10.1021/acs.jpclett.7b00070. Spotlighted by the editor.
14. J. Patrick Zobel, Juan J. Nogueira, and Leticia González.
Chemical Science 2017, 8, 1482 – 1499. DOI: 10.1039/C6SC03759C.
13. Philipp Marquetand, Juan J. Nogueira, Sebastian Mai, Felix Plasser, and Leticia González.
Challenges in Simulating Light-Induced Processes in DNA.
Molecules 2017, 22, 49. DOI: 10.3390/molecules22010049.
Special Issue: Experimental and Computational Photochemistry of Bioorganic Molecules.
12. Clemens Rauer, Juan J. Nogueira, Philipp Marquetand, and Leticia González.
Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics.
Journal of the American Chemical Society 2016, 138, 15911-15916. DOI: 10.1021/jacs.6b06701. Front cover.
11. J. Patrick Zobel, Juan J. Nogueira, and Leticia González.
Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion.
The Journal of Physical Chemistry Letters 2015, 6, 3006-3011. DOI: 10.1021/acs.jpclett.5b00990.
10. Juan J. Nogueira, Markus Oppel, and Leticia González.
Enhancing Intersystem Crossing in Phenotiazinium Dyes by Intercalation into DNA.
Angewandte Chemie International Edition 2015, 54, 4375-4378. DOI: 10.1002/anie.201411456.
9. Juan J. Nogueira, Yang Wang, Fernando Martin, Manuel Alcami, David R. Glowacki, Dmitrii V. Shalashilin, Emanuele Paci, Antonio Fernandez-Ramos, William L. Hase, Emilio Martínez-Núñez, and Saulo A. Vazquez.
The Journal of Physical Chemistry C 2014, 118, 10159-10169. DOI: 10.1021/jp501841a.
8. Juan J. Nogueira and Leticia González.
Biochemistry 2014, 53, 2391-2412. DOI: 10.1021/bi500068z.
7. Juan J. Nogueira, William L. Hase, and Emilio Martínez-Núñez.
Understanding Energy Transfer in Gas-Surface Collisions from Gas-Phase Models.
The Journal of Physical Chemistry C 2014, 118, 2609-2621. DOI: 10.1021/jp4117134.
6. Manuel Monge-Palacios, Juan J. Nogueira and Emilio Martínez-Núñez.
The Journal of Physical Chemistry C 2012, 116, 25454-25464. DOI: 10.1021/jp309733w.
5. Juan J. Nogueira, Antonio Sánchez-Coronilla, Jorge M.C. Marques, William L. Hase, Emilio Martínez-Núñez, and Saulo A. Vázquez.
Chemical Physics. 2012, 399, 193-204. DOI: 10.1016/j.chemphys.2011.02.014. Special Issue in honour to Gerardo Delgado Barrio.
4. Juan J. Nogueira, Zahra Homayoon, Saulo A. Vázquez, and Emilio Martínez-Núñez.
Chemical Dynamics Study of NO Scattering from a Perfluorinated Self-Assembled Monolayer.
The Journal of Physical Chemistry C 2011, 115, 23817-23830. DOI: 10.1021/jp206034c.
3. Juan J. Nogueira, S. A. Vázquez, U. Lourderaj, W. L. Hase, and E. Martínez-Núñez.
The Journal of Physical Chemistry C 2010, 114, 18455-18464. DOI: 10.1021/jp103511g.
2. Juan J. Nogueira, Emilio Martínez-Núñez, and Saulo A. Vázquez.
Improved United-Atom Models for Perfluorinated Self-Assembled Monolayers.
The Journal of Physical Chemistry C 2008, 113, 3300-3312. DOI: 10.1021/jp809929f.
1. Juan J. Nogueira, Saulo A. Vázquez, Oleg A. Mazyar, William L. Hase, Bradford G. Perkins, David J. Nesbitt, and Emilio Martínez-Núñez.
The Journal of Physical Chemistry A 2008, 113, 3850-3865. DOI: 10.1021/jp809756f. Special Issue in honour to George C. Schatz.
Book Chapters
1. Juan J. Nogueira and Ben Corry
Ion Channel Permeation and Selectivity.
In The Oxford Handbook of Neuronal Ion Channels. Edited by Arin Bhattacharjee. Oxford University Press, 2019. DOI:10.1093/oxfordhb/9780190669164.013.22
49. Henar Mateo-delaFuente, Davide Avagliano, Marco Garavelli, and Juan J. Nogueira.
The Protein Environment Restricts the Intramolecular Charge Transfer Character of the Luciferine/Luciferase Complex
Submitted 2023.
Preprint: 10.26434/chemrxiv-2023-88slr
50. Julia Arnanz, Fernando Romeo-Gella, Juan J. Nogueira, and Inés Corral.
In Silico Investigation of the Photoisomerization Mechanism of Push-Push Azoderivatives
Submitted 2023.
Preprint: 10.26434/chemrxiv-2023-2c6bb