Publications

You can also access Dr. Curutchet’s WoS Researcher ID C-5204-2008, SCOPUS Author ID 9737651900 and ORCID 0000-0002-0070-1208 profiles.

Articles

79. A. P. Moyer, T. A. Ramelot, M. Curti, M. A. Eastman, A. Kang, A. K. Bera, R. Tejero, P. J. Salveson, C. Curutchet, E. Romero, G. T. Montelione and D. Baker, Enumerative Discovery of Noncanonical Polypeptide Secondary Structures, J. Am. Chem. Soc. 2024, 146(37), 25501–25512.

78. B. Ozaydin and C. Curutchet, Unraveling the role of thermal fluctuations on the exciton structure of the cryptophyte PC612 and PC645 photosynthetic antenna complexes, Front. Mol. Biosci. 2023, 10, 1268278.

77. W. J. Zamora, A. Viayna, S. Pinheiro, C. Curutchet, L. Bisbal, R. Ruiz, C. Ràfols and F. J. Luque, Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models, Phys. Chem. Chem. Phys. 2023, 25(27), 17952.

76. M. Nottoli, M. Bondanza, P. Mazzeo, L. Cupellini, C. Curutchet, D. Loco, L. Lagardère, J.-P. Piquemal, B. Mennucci and F.  Lipparini, QM/AMOEBA description of properties and dynamics of embedded molecules, WIREs Comput. Mol. Sci. 2023, 13(6), e1674.

75. J. R. Souza, C. Curutchet, Y. A. Aoto and P. Homem-De-Mello, Benchmarking DFT functionals for photophysics of pyranoflavylium cations, J. Mol. Graph. Model. 2023, 122, 108460.

74. M. Curti, V. Maffeis, L.G. Teixeira Alves Duarte, S. Shareef, L.X. Hallado, C. Curutchet and E. Romero, Engineering excitonically coupled dimers in an artificial protein for light harvesting via computational modeling, Protein Sci. 2023, 32(3), e4579.

73. R. D. Cunha, L. J. Ferreira, E. Orestes, M. D. Coutinho-Neto, J. M. de Almeida, R. M. Carvalho, C. D. Maciel, C. Curutchet and P. Homem-de-Mello, Naphthenic Acids Aggregation: The Role of Salinity, Computation 2022, 10(10), 170.

72. A. Viayna, S. Pinheiro, C. Curutchet, F. J. Luque and W. J. Zamora, Prediction of n‐octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM‐MST model, J. Comput. Aid. Mol. Des. 2021, 35(7), 803-811.

71. A. Espargaró, S. Llabrés, S. J. Saupe, C. Curutchet, F. J. Luque and R. Sabaté, On the Binding of Congo Red to Amyloid Fibrils, Angew. Chem. Int. Ed. 2020, 59(21), 8104-8107. 

70. W. J. Zamora, S. Pinheiro, K. German, C. Ràfols, C. Curutchet and F. J. Luque, Prediction of the n‐octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations, J. Comput. Aid. Mol. Des. 2020, 34(4), 443-451.

69. M. Corbella, L. Cupellini, F. Lipparini, G. D. Scholes and C. Curutchet, Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α polypeptide chains, ChemPhotoChem 2019, 3(9), 945–956.

68. L. Cupellini, M. Corbella, B. Mennucci and C. Curutchet, Electronic energy transfer in biomacromolecules, WIREs Comput. Mol. Sci. 2019, 9(2), e1392.

67. M. Corbella, A. A. Voityuk and C. Curutchet, How abasic sites impact hole transfer dynamics in GC-rich DNA sequences, Phys. Chem. Chem. Phys. 2018, 20(35), 23123–23131.

66. M. Corbella, Z. S. D. Toa, G. D. Scholes, F. J. Luque and C. Curutchet, Determination of the protonation preferences of bilin pigments in cryptophyte antenna complexes, Phys. Chem. Chem. Phys. 2018, 20(33), 21404–21416.

65. C. Curutchet, L. Cupellini, J. Kongsted, S. Corni, L. Frediani, A. H. Steindal, C. A. Guido, G. Scalmani and B. Mennucci, Density-Dependent Formulation of Dispersion−Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models, J. Chem. Theory Comput. 2018, 14(3), 1671–1681.

64. W. J. Zamora, C. Curutchet, J. M. Campanera and F. J. Luque, Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus−Scrocco−Tomasi Continuum Solvation Calculations, J. Phys. Chem. B 2017, 121(42), 9868–9880.

63. S. Pinheiro, I. Soteras, J. L. Gelpí, F. Dehez, C. Chipot, F. J. Luque and C. Curutchet, Structural and energetic study of cation–π–cation interactions in proteins, Phys. Chem. Chem. Phys. 2017, 19(15), 9849-9861.

62. S. Pinheiro and C. Curutchet, Can Förster Theory Describe Stereoselective Energy Transfer Dynamics in a Protein–Ligand Complex? J. Phys. Chem. B 2017, 121(10), 2265–2278 .

61. M. Aghtar, U. Kleinekathöfer, C. Curutchet and B. Mennucci, Impact of Electronic Fluctuations and Their Description on the Exciton Dynamics in the Light-Harvesting Complex PE545, J. Phys. Chem. B 2017, 121(6), 1330–1339.

60. C. Curutchet and B. Mennucci, Quantum Chemical Studies of Light Harvesting, Chem. Rev. 2017, 117(2), 294–343.

59. R. Guareschi, O. Valsson, C. Curutchet, B. Mennucci and C. Filippi, Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin, J. Phys. Chem. Lett. 2016, 7(22), 4547−4553.

58. A.M. Rosnik and C. Curutchet, Theoretical Characterization of the Spectral Density of the Water-Soluble Chlorophyll-Binding Protein from Combined Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations, J. Chem. Theory Comput. 2015, 11(12), 5826–5837.

57. M. Caricato, C. Curutchet, B. Mennucci and G. Scalmani, Electronic Couplings for Resonance Energy Transfer from CCSD Calculations: From Isolated to Solvated Systems, J. Chem. Theory Comput. 2015, 11(11), 5219–5228.

56. M. Corbella, A.A. Voityuk and C. Curutchet, Single Amino Acid Mutation Controls Hole Transfer Dynamics in DNA-Methyltransferase HhaI Complexes, J. Phys. Chem. Lett. 2015, 6(18), 3749–3753.

55. C. Daday, C. Curutchet, A. Sinicropi, B. Mennucci and C. Filippi, Chromophore-protein coupling beyond non-polarizable models: Understanding absorption in green fluorescent protein, J. Chem. Theory Comput. 2015, 11(10), 4825–4839.

54. M. Zgarbová, A.M. Rosnik, F.J. Luque, C. Curutchet and P. Jurečka, Transferability and Additivity of Dihedral Parameters in Polarizable and Nonpolarizable Empirical Force Fields, J. Comput. Chem. 2015, 36(25), 1874–1884.

53. S. Jurinovich, L. Viani, C. Curutchet and B. Mennucci, Limits and Potentials of Quantum Chemical Methods in Modelling Photosynthetic Antennae, Phys. Chem. Chem. Phys. 2015, 17(46), 30783-30792.

52. Q. Li, B. Mennucci, M. A. Robb, L. Blancafort and C. Curutchet, Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum, J. Chem. Theory Comput. 2015, 11(4), 1674-1682.

51. S. Jurinovich, C. Curutchet and B. Mennucci, The Fenna–Matthews–Olson Protein Revisited: A Fully Polarizable (TD)DFT/MM Description, ChemPhysChem 2014, 15(15), 3194–3204.

50. L. Viani, M. Corbella, C. Curutchet, E. J. O’Reilly, A. Olaya-Castro and B. Mennucci, Molecular basis of the exciton-phonon interactions in the PE545 light-harvesting complex, Phys. Chem. Chem. Phys. 2014, 16(30), 16302-16311.

49. S. Caprasecca, S. Jurinovich, L. Viani, C. Curutchet and B. Mennucci, Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation, J. Chem. Theory Comput. 2014, 10(4), 1588–1598.

48. I. Faustino, C. Curutchet, F. J. Luque and M. Orozco, The DNA-forming properties of 6-selenoguanine, Phys. Chem. Chem. Phys. 2014, 16(3), 1101-1110.

47. N. Holmgaard List, C. Curutchet, S. Knecht, B. Mennucci and J. Kongsted, Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex, J. Chem. Theory Comput. 2013, 9(11), 4928–4938.

46. S. Caprasecca, C. Curutchet and B. Mennucci,  Dissecting the Nature of Exciton Interactions in Ethyne-Linked Tetraarylporphyrin Arrays, J. Phys. Chem. C 2013, 117 (24), 12423–12431.

45. L. Viani, C. Curutchet and B. Mennucci, Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex, J. Phys. Chem. Lett. 2013, 4 (3), 372–377.

44. C. Curutchet, V. I. Novoderezhkin, J. Kongsted, A. Muñoz-Losa, R. van Grondelle, G. D. Scholes and B. Mennucci, Energy Flow in the Cryptophyte PE545 Antenna is Directed by Bilin Pigment Conformation, J. Phys. Chem. B (Paul Barbara Memorial Issue) 2013, 117(16), 4263-4273.

43. C. Curutchet and A. A. Voityuk, Distance Dependence of Triplet Energy Transfer in Water and Organic Solvents: A QM/MD Study, J. Phys. Chem. C 2012, 116(42), 22179-22185.

42. S. Caprasecca, C. Curutchet and B. Mennucci, Toward a Unified Modeling of Environment and Bridge-mediated Contributions to Electronic Energy Transfer: a Fully Polarizable QM/MM/PCM Approach, J. Chem. Theory and Comput. 2012, 8(11) 4462-4473.

41. C. Curutchet, Fotosíntesis artificial: producir combustibles a partir de la energía solar, Interempresas Energías Renovables 2011, 7, 28-29.

40. S. Caprasecca, C. Curutchet and B. Mennucci, Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad, Photochem. Photobiol. Sci. 2011, 10(10), 1602-1609.

39. C. Curutchet and A.A. Voityuk, Environment effects on triplet-triplet energy transfer in DNA, Chem. Phys. Lett. 2011, 512(1-3), 118-122.

38. C. Curutchet, J. Poater, M. Sola and J. Elguero, Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles, J. Phys. Chem. A 2011, 115(30), 8571-8577.

37. B. Mennucci and C. Curutchet, The role of the environment in electronic energy transfer: a molecular modeling perspective, Phys. Chem. Chem. Phys. 2011, 13(24), 11538-11550.

36. C. Curutchet, J. Kongsted, A. Muñoz-Losa, H. Hossein-Nejad, G. D. Scholes and B. Mennucci, Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein, J. Am. Chem. Soc. 2011, 133(9), 3078-3084.

35. C. Curutchet and A. A. Voityuk, Triplet–Triplet Energy Transfer in DNA: A Process That Occurs on the Nanosecond Timescale,  Angew. Chem. Int. Ed. 2011, 50(8), 1820-1822.

34. H. Hossein-Nejad, C. Curutchet, A. Kubica and G. D. Scholes, Delocalization-Enhanced Long-Range Energy Transfer between Cryptophyte Algae PE545 Antenna Proteins, J. Phys. Chem. B, 2011, 115(18), 5243-5253. Shaul Mukamel Festschrift.

33. D. L. Andrews, C. Curutchet and G. D. Scholes, Resonance Energy Transfer: Beyond the Limits, Laser Photonics Rev. 2011, 5(1), 114-123.

32. V. I. Novoderezhkin, A. B. Doust, C. Curutchet, G. D. Scholes, R. van Grondelle, Excitation Dynamics in Phycoerythrin 545: Modeling of Steady-State Spectra and Transient Absorption with Modified Redfield Theory, Biophys. J. 2010, 99(2), 344-352.

31. C. Curutchet, F. A. Feist, B. Van Averbeke, B. Mennucci, J. Jacob, K. Müllen, T. Basché and D. Beljonne, Superexchange-mediated electronic energy transfer in a model dyad, Phys. Chem. Chem. Phys. 2010, 12(27), 7378-7385.

30. J. Neugebauer, C. Curutchet, A. Muñoz-Losa and B. Mennucci, A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings, J. Chem. Theory Comput. 2010, 6(6), 1843-1851.

29. S. Rondeau-Gagné, C. Curutchet, F. Grenier, G. D. Scholes and J.-F. Morin, Synthesis, characterization and DFT calculations of new ethynyl-bridged C₆₀ derivatives, Tetrahedron 2010, 66(23), 4230-4242.

28. J. Kim, V. Huxter, C. Curutchet and G. D. Scholes, Measurement of Electron-Electron Interactions and Correlations using Two-Dimensional Electronic Double-Quantum Coherence Spectroscopy, J. Phys. Chem. A 2009, 113(44), 12122-12133.

27. C. Curutchet, A. Muñoz-Losa, S. Monti, J. Kongsted, G. D. Scholes and B. Mennucci, Electronic energy transfer in condensed phase studied by a polarizable QM/MM model, J. Chem. Theory Comput. 2009,  5(7), 1838-1848.

26. A. Muñoz-Losa, C. Curutchet, B. P. Krueger, L. R. Hartsell and B. Mennucci, Fretting about FRET:  Failure of the Ideal Dipole Approximation, Biophys. J. 2009, 96(12), 4779-4788.

25. E. Hennebicq, D. Beljonne, C. Curutchet, G. D. Scholes and R. J. Silbey, Shared-mode assisted resonant energy transfer in the weak coupling regime, J. Chem. Phys. 2009, 130(21), 214505.

24. D. Beljonne, C. Curutchet, G. D. Scholes and R. J. Silbey, Beyond Förster resonance energy transfer in biological and nanoscale systems, J. Phys. Chem. B Feature Article, 2009, 113(19), 6583–6599.

23. C. Y. Wong, C. Curutchet, S. Tretiak and G. D. Scholes, Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes, J. Chem. Phys. 2009, 130(8), 081104.

22. A. Klamt, B. Mennucci, J. Tomasi, V. Barone, C. Curutchet, M. Orozco and F. J. Luque, On the Performance of Continuum Solvation Methods. A Comment on Universal Approaches to Solvation Modeling, Acc. Chem. Res., 2009, 42(4), 489–492.

21. C. Curutchet, A. Franceschetti, A. Zunger and G. D. Scholes, Examining Förster energy transfer for semiconductor nanocrystalline quantum dot donors and acceptors, J. Phys. Chem. C, 2008, 112(35), 13336-13341.

20. A. Muñoz-Losa, C. Curutchet, I. Fdez. Galván and B. Mennucci, Quantum mechanical methods applied to excitation energy transfer: A comparative analysis on excitation energies and electronic couplings, J. Chem. Phys. 2008, 129(3), 034104.

19. C. Curutchet, B. Mennucci, G.D. Scholes and D. Beljonne, Does Förster theory predict the rate of electronic energy transfer for a model dyad at low temperature?, J. Phys. Chem. B 2008, 112(12), 3759-3766.

18. C. Curutchet, G.D. Scholes, B. Mennucci and R. Cammi, How solvent controls electronic energy transfer and light harvesting: Toward a quantum-mechanical description of reaction field and screening effects, J. Phys. Chem. B 2007, 111(46), 13253-13265.

17. I. Soteras, C. Curutchet, A. Bidon-Chanal, F. Dehez, J. G. Ángyán, M. Orozco, C. Chipot and F. J. Luque, Derivation of distributed models of atomic polarizability for molecular simulations, J. Chem. Theory Comput. 2007, 3(6), 1901-1913.

16. G.D. Scholes, C. Curutchet, B. Mennucci, R. Cammi and J. Tomasi, How solvent controls electronic energy transfer and light harvesting, J. Phys. Chem. B 2007, 111(25), 6978-6982.

15. T. Mirkovic, A.B. Doust, J. Kim, K.E. Wilk, C. Curutchet, B. Mennucci, R. Cammi, P.M.G. Curmi and G.D. Scholes, Ultrafast light harvesting dynamics in the cryptophyte phycocyanin 645, Photochem. Photobiol. Sci. 2007, 6(9), 964-975.

14. V. Russo, C. Curutchet and B. Mennucci, Towards a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems. II. The through bond contribution, J. Phys. Chem. B 2007, 111(4), 853-863.

13. P. Camps, E. Gomez, D. Munoz-Torrero, A. Badia, M.V. Clos, C. Curutchet, J. Munoz-Muriedas and F.J. Luque, Binding of 13-Amidohuprines to Acetylcholinesterase: Exploring the Ligand-Induced Conformational Change of the Gly117-Gly118 Peptide Bond in the Oxyanion Hole, J. Med. Chem. 2006, 49(23), 6833-6840.

12. C. Curutchet, R. Cammi, B. Mennucci and S. Corni, Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces, J. Chem. Phys. 2006, 125(5), 054710.

11. C. Curutchet, M. Orozco, F. J. Luque, B. Mennucci and J. Tomasi, Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model, J. Comput. Chem. 2006, 27(15), 1769-1780.

10. C. Curutchet and B. Mennucci, Towards a molecular scale interpretation of excitation energy transfer in solvated bichromophoric systems, J. Am. Chem. Soc. 2005, 127(47), 16733-16744.

9. I. Soteras, C. Curutchet, A. Bidon-Chanal, M. Orozco and F.J. Luque, Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations, J. Mol. Struc. TEOCHEM 2005, 727(1-3), 29-40.

8. C. Curutchet, A. Bidon-Chanal, I. Soteras, M. Orozco and F.J. Luque, MST Continuum Study of the Hydration Free Energies of Monovalent Ionic Species, J. Phys. Chem. B 2005, 109(8), 3565-3574.

7. C. Curutchet, A. Bidon-Chanal, M. Orozco and F.J. Luque, MST Study of Group Contributions for alkane derivatives: Effect of the charge normalization, Chem. Phys. Lett. 2004, 384(4-6), 299-305.

6. F.J. Luque, C. Curutchet, J. Muñoz, A. Bidon-Chanal, I. Soteras, A. Morreale, J.L. Gelpi and M. Orozco, Continuum Solvation Models: Dissecting the Free Energy of Solvation, Phys. Chem. Chem. Phys. 2003, 5(18), 3827-3836.

5. C. Curutchet, J.M. Bofill, B. Hernandez, M. Orozco and F.J. Luque, Energy Decomposition in Molecular Complexes: Implications for the Treatment of Polarization in Molecular Simulations, J. Comput. Chem. 2003, 24(10), 1263-1275.

4. C. Curutchet, C. J. Cramer, D. G. Truhlar, M. Ruiz Lopez, D. Rinaldi, M. Orozco and F.J. Luque, Electrostatic Component of Solvation: Comparison of SCRF Continuum Models, J. Comput. Chem. 2003, 24(3), 284-297.

3. C. Curutchet, A.Salichs, X.Barril, M. Orozco and F.J. Luque, Transferability of Fragmental Contributions to the Octanol/Water Partition Coefficient: An NDDO Based MST Study, J. Comput. Chem. 2003, 24(1), 32-45.

2. B. Hernández, C. Curutchet, C. Colominas,  M. Orozco and F.J. Luque, Prediction of Conformational Free Energy Differences of Solutes in Solution: An MC-MST Study, Mol. Simulat. 2002, 28(1-2), 153-171.

1. C. Curutchet, M. Orozco and F.J. Luque, Solvation in Octanol: Parametrization of the Continuum MST Model, J. Comput. Chem. 2001, 22(11) 1180-1193.

Book chapters

4. C. Curutchet and B. Mennucci, Chlorophylls in a protein environment: How to calculate their spectral and redox properties (from MO to DFT), in Light Harvesting in Photosynthesis, Eds: R. Croce, R. van Grondelle, H. van Amerongen and I. van Stokkum. CRC Press (Taylor and Francis Group), Boca Raton (FL, USA), 2018.