TOCThe role of conformational dynamics in the evolution of retro-aldolase activity

Romero-Rivera, A.; Garcia-Borràs, M.;* Osuna, S.*, ACS Catalysis 2017, 7, 8524-8532.

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Exploring the reversal of enantioselectivity on a Zinc-dependent Alcohol Dehydrogenase

Maria-Solano, M. A., Romero-Rivera, A., Osuna, S.*, Org. Biomol. Chem. 201715, 4122 – 4129.

Our article has been selected as HOT, and thus is part of the themed collections: 2017 Hot Articles in Organic and Biomolecular Chemistry!divAbstract


figure2_chemcomm_fortalk_notext-copiaComputational tools for the evaluation of laboratory-engineered biocatalysts

Romero-Rivera, A., Garcia-Borràs, M., Osuna, S.*, Chem. Commun. 2017, 53, 284-297.!divAbstract

Our article is part of the themed collection: Most downloaded articles of 2017: Physical and Environmental Chemistry


TOC_paper_correctedRole of conformational dynamics for the evolution of novel enzyme function

Maria-Solano, M. A.; Serrano-Hervás, E.; Romero-Rivera, A.; Iglesias-Fernández, J.; Osuna, S.* , Chem. Commun. 2018, 54, 6622-6634.!divAbstract


Screenshot 2019-10-14 at 10.55.09Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase

Chen, X.; Zhang, H.; Maria-Solano, M. A.; Liu, W.; Li, J.; Feng, J.; Liu, X.; Osuna, S.*; Guo, R. T.; Wu, Q.*; Zhu, D.*, Ma, Y. Nature Catal. 2019, 2, 931-941.


TOC_v3Deciphering the Allosterically Driven Conformational Ensemble in Tryptophan Synthase Evolution

Maria-Solano, M. A; Iglesias-Fernández, J.*; Osuna, S.*, J. Am. Chem. Soc. 2019, 141, 33, 13049-13056.



92. Casadevall, G.; Duran, C.; Estévez-Gay, M.; Osuna, S.*Estimating conformational heterogeneity of tryptophan synthase with a template-based AlphaFold2 approach, Prot. Sci. 2022, 31, e4426 (special issue dedicated to Prof. D. Tawfik)

91. Codony, S.; Entrena, J. M.; Calvó-Tusell, C.; Jora, B.; González Cano, R.; Osuna, S.; Corpas, R.; Morisseau, C.; Perez, B.; Barniol-Xicota, M.; Griñán-Ferré, C.; Pérez, C.; Rodríguez-Franco, M. I.; Martinez, A. L.; Loza, M.; Pallàs, M.; Verhelst, S.; Sanfeliu, C.; Feixas, F.; Hammock, B.; Brea, J.; Cobos, E.; Vazquez, S.; Synthesis, in vitro profiling and in vivo evaluation of benzohomoadamantane-based ureas for visceral pain: a new indication for soluble epoxide hydrolase inhibitors, J. Med. Chem. 202265, 13660-13680.

90. Calvó-Tusell, C.; Maria-Solano, M.*; Osuna, S.*; Feixas, F.*; Time evolution of the millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase, J. Am. Chem. Soc. 2022, 144, 7146-7159. (doi: 10.1021/jacs.1c12629)

89. Codony, S.; Pont, C.; Griñán-Ferré, C.; Di Pede-Mattatelli, A.; Calvó-Tusell, C.; Feixas, F.; Osuna, S.; Jarné-Ferrer, J.; Naldi, M.; Bartolini, M.; Loza, M. I.; Brea, J.; Pérez, B.; Bartra, C.; Sanfeliu, C.; Juárez-Jiménez, J.; Morisseau, C.; Hammock, B. D.; Pallàs, M.; Vázquez, S.; Muñoz-Torrero, D. Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease. J. Med. Chem. 2022, 65, 4909–4925. (doi: 10.1021/acs.jmedchem.1c02150)

88. Maria-Solano, M.A.*; Kinateder, T.; Iglesias-Fernández, J.; Sterner, R.*; Osuna, S*. In Silico Identification and Experimental Validation of Distal Activity-Enhancing Mutations in Tryptophan Synthase. ACS Catal. 2021, 11, 13733-13743. (doi:10.1021/acscatal.1c03950.

87. Bell, E.L.; Finnigan, W.; France, S.P.; Green, A.P.; Hayes, M.A.; Hepworth, L.J.; Lovelock, S.L.; Niikura, H.; Osuna, S.; Romero, E., et al. Biocatalysis. Nat. Rev. Methods Primers 2021, 1, 46. (doi:10.1038/s43586-021-00044-z)

86. Floor, M.; Li, K.; Estévez-Gay, M.; Agulló, L.; Muñoz-Torres, P.M.; Hwang, J.K.; Osuna, S.; Villà-Freixa, J. SBMOpenMM: A Builder of Structure-Based Models for OpenMM. J. Chem. Inf. Model. 2021, 61, 3166-3171, doi:10.1021/acs.jcim.1c00122.

85. Codony, S.; Calvó-Tusell, C.; Valverde, E.; Osuna, S.; Morisseau, C.; Loza, M.I.; Brea, J.; Pérez, C.; Rodríguez-Franco, M.I.; Pizarro-Delgado, J., et al. From the Design to the In Vivo Evaluation of Benzohomoadamantane-Derived Soluble Epoxide Hydrolase Inhibitors for the Treatment of Acute Pancreatitis. J. Med. Chem. 2021, 64, 5429-5446. (doi:10.1021/acs.jmedchem.0c01601

84. Acevedo-Rocha, C.; Li, A.; D’Amore, L.; Hoebenreich, S.; Sanchis, J.; Lubrano, P.; Ferla, M. P.; Garcia-Borràs, M.; Osuna, S.*; Reetz, M.*; Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics, Nature Commun. 2021, 12, 1621. (doi: 10.1038/s41467-021-21833-w).

83. Wessel, J., Petrillo, G., Estevez‐Gay, M., Bosch, S., Seeger, M., Dijkman, W.P., Iglesias‐Fernández, J., Hidalgo, A., Uson, I., Osuna, S. and Schallmey, A., Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2. The FEBS Journal 2021, 288, 4683-4701 (doi:

82. Estévez-Gay, M.; Iglesias Fernández, J.*; Osuna, S.* Conformational landscapes of Halohydrin dehalogenases and their accessible active site tunnels, Catalysts 2020, 10, 1403 (doi: 10.3390/catal10121403).

81. Osuna, S.* The challenge of predicting distal active site mutations in computational enzyme design, WIREs Comput Mol Sci. 2020, e1502 (doi: 10.1002/wcms.1502)

80. Cuetos, A.; Iglesias-Fernández, J.; Danesh-Azari, H.-R.; Zukic, E.; Dowle, A.; Osuna, S.; Grogan, G. Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms, ACS Catalysis 2020 10, 11136-11146.

79. Wang, L., Marciello, M., Estévez-Gay, M., Rodriguez, P..E., Morato, Y..L., Iglesias-Fernández, J., Huang, X., Osuna, S., Filice, M. and Sanchez, S., Enzyme Conformation Influences the Performance of Lipase‐powered Nanomotors. Angew. Chem. Int. Ed. 2020, 59, 21080-21087. (doi: 10.1002/anie.202008339)

78. Codony, S.; Pujol, E.; Pizarro-Delgado, J.; Feixas, F.; Valverde, E.; Loza, M. I.; Brea, J. M.; Sáez, E.; Oyarzabal, J.; Pineda-Lucena, A.; Pérez, B.; Perez, C.; Rodríguez-Franco, M. I.; Leiva, R.; Osuna, S.; Morisseau, C.; Hammock, B. D.; Vázquez-Carrera, M.; Vazquez, 2-Oxaadamant-1-yl ureas as soluble epoxide hydrolase inhibitors: in vivo evaluation in a murine model of acute pancreatitis, J. Med. Chem. 202063, 9237-9257. (doi: 10.1021/acs.jmedchem.0c00310).

77. Semivrazhskaya, O; Aroua, S.; Yulikov, M.; Romero-Rivera, A.; Stevenson, S.;  Garcia-Borràs, M.; Osuna, S.*; Yamakoshi, Y.* Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3N@C80 (M = Y, Gd), J. Am. Chem. Soc. 2020, 142, 12954-12965. (doi: 10.1021/jacs.9b13768).

76. Li, A., Acevedo‐Rocha, C.G., D’Amore, L., Chen, J., Peng, Y., Garcia‐Borràs, M., Gao, C., Zhu, J., Rickerby, H., Osuna, S.*, Zhou, J.* and Reetz, M.T.*, Regio‐ and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants. Angew. Chem. Int. Ed. 2020, 59, 12499-12505. (doi: 10.1002/anie.202003139).

75. Calzadiaz-Ramirez, L.; Calvó-Tusell, C.; Stoffel, G. M. M.; Lindner, S.; Osuna, S.; Erb, T. E.; Garcia-Borràs, M.; Bar-Evene, A.; Acevedo-Rocha, C. G. In Vivo Selection for Formate Dehydrogenases with High Efficiency and Specificity toward NADP+,  ACS Catal. 2020, 10, 7512-7525. (doi: 10.1021/acscatal.0c01487).

74. Liutkus, M.; López-Andarias, A.; Mejías, S. H.; López-Andarias, J.; Gil-Carton, D.; Feixas, F.; Osuna, S.; Matsuda, W.; Sakurai, T.; Seki, S.; Atienza, C.; Martín, N.; Cortajarena, A. L. Protein-directed crystalline 2D fullerene assemblies, Nanoscale 2020, 12, 3614-3622.

73. Castro Aguilera, A. C.; Romero-Rivera, A.; Osuna, S.; Houk, K. N.; Swart, M. Computational NMR spectra of o-benzyne and stable guests and their hemicarceplexes, Chem. Eur. J. 2020, 26, 2626.

72. Chen, X.; Zhang, H.; Maria-Solano, M. A.; Liu, W.; Li, J.; Feng, J.; Liu, X.; Osuna, S.*; Guo, R. T.; Wu, Q.*; Zhu, D.*, Ma, Y. Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase, Nature Catal. 2019, 2, 931-941.

71. Maria-Solano, M. A.; Iglesias-Fernández, J.*; Osuna, S.* Deciphering the Allosterically Driven Conformational Ensemble in Tryptophan Synthase Evolution, J. Am. Chem. Soc. 2019, 141, 33, 13049-13056.

70. Arqué, X.; Romero-Rivera, A.; Feixas, F.; Patiño, T*.; Osuna, S*., Sánchez, S*. Intrinsic enzymatic properties modulate the self-propulsion of micromotors, Nature Commun.2019, 10, 2826.

69. Call, A.; Casadevall, C.; Romero-Rivera, A.; Martin-Diaconescu, V.; Sommer, D. J.; Osuna, S.; Ghirlanda, G.; Lloret-Fillol, J. Improved Electro- And Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin, ACS Catalysis 2019, 9, 5837-5846.

68. Semivrazhskaya, O.; Romero-Rivera, A.; Aroua, S.; Troyanov, S. I.; Garcia-Borràs, M.; Stevenson, S.; Osuna, S.*; Yamakoshi, Y.*; Structures of Gd3N@C80Prato Bis-Adducts: Crystal Structure, Thermal Isomerization, and Computational Study, J. Am. Chem. Soc. 2019, 141, 28, 10988-10993

67. Liosi, K.; Romero-Rivera, A.; Semivrazhskaya, O.; Caniglia, C. D.; Garcia-Borràs, M.; Trapp, N.; Osuna, S.*; Yamakoshi, Y.* Site-Selectivity of Prato Additions to C70: Experimental and Theoretical Studies of a New Thermodynamic Product at the dd-[5,6]-Junction, Org. Lett. 2019, 21, 13, 5162-5166.

66. Curado-Carvallada, C.; Feixas, F*.; Osuna, S*. Molecular Dynamics Simulations on Aspergillus niger Monoamine Oxidase: Conformational Dynamics and Inter‐monomer Communication Essential for Its Efficient Catalysis, Adv. Synth. Catal. 2019361, 2718-2726.

65. Tomás-Loba, A.; Manieri, E.; González-Terán, B.; Mora, A:; Leiva-Vega, L.; Santamans, A. M.; Romero-Becerra, R.; Rodríguez, E.; Pintor-Chocano, A.; Feixas, F.; López, J. A.; Caballero, B.; Trakala, M.; Blanco, O.; Torres, J. L.; Hernández-Cosido, L.; Montalvo-Romeral, V.; Matesanz, N.; Roche-Molina, M.; Bernal, J. A:; Mischo, H.; León, M.; Caballero, A.; Miranda-Saavedra, D.; Ruiz-Cabello, J.; Nevzorova, Y. A.; Cubero, F. J.; Bravo, J.; Vázquez, J.; Malumbres, M.; Marcos, M.; Osuna, S.; Sabio, G. p38 gamma is essential for cell cycle progression and liver tumourigenesis, Nature 2019, 568, 557-560.

64. Curado-Carvallada, C.; Feixas, F.; Iglesias-Fernández, J.; Osuna, S*. Hidden conformations in Aspergillus niger Monoamine oxidase are key for catalytic efficiency, Angew. Chem. Int. Ed. 201958, 3097-3101

63. Maria-Solano, M. A.; Serrano-Hervás, E.; Romero-Rivera, A.; Iglesias-Fernández, J.; Osuna, S.* Role of conformational dynamics for the evolution of novel enzyme function, Chem. Commun. 2018, 54, 6622-6634. 

62. Serrano-Hervás, E.; Casadevall, G.; Garcia-Borràs, M.; Feixas, F.*; Osuna, S.* Epoxide hydrolase conformational heterogeneity for the resolution of bulky pharmacologically-relevant epoxide substrates, Chem. Eur. J. 2018, 24, 12254-12258.

61. Romero-Rivera, A.; Iglesias-Fernández, J.*; Osuna, S.* Exploring the conversion of a D-sialic acid aldolase into a L-KDO aldolase, Eur. J. Org. Chem. 2018, 2603-2608. VIP PAPER

60. López-Andarias, J.; H. Mejías, S.; Sakurai, T.; Matsuda, W.; Seki, S.; Feixas, F.; Osuna, S.; Atienza, C.; Martín, N.; Cortajarena, A. L. Toward bioelectronic nanomaterials: photoconductivity in protein-porphyrin hybrids wrapped around SWCNT, Adv. Funct. Mat. 2018, 28, 1704031.  

59. Romero-Rivera, A.; Garcia-Borràs, M.;* Osuna, S.* The role of conformational dynamics in the evolution of retro-aldolase activity, ACS Catalysis 2017, 7, 8524-8532.

58. Serrano-Hervás, E.; Garcia-Borràs, M.*; Osuna, S*. Exploring the origins of selectivity in soluble Epoxide Hydrolase from Bacillus megaterium, Org. Biomol. Chem. 201715, 8827 – 8835. 

57. Vidal, S.; Izquierdo, M.; Alom, S.; Garcia-Borràs, M.; Filippone, S.; Osuna, S.; Solà, M.; Whitby, R. J.; Martín, N. Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60, Chem. Commun., 201753, 10993

56. Li, G.; Maria-Solano, M. A., Romero-Rivera, A., Osuna, S.*, Reetz, M.* Inducing High Activity of a Thermophilic Enzyme At Ambient Temperature by Directed Evolution, Chem. Commun. 2017, 53, 9454- 9457. 

55. Garcia-Borràs, M.*, Luis, J. M., Solà, M.*, Osuna, S.* The Key Role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes,‎ Inorg. Chim. Acta 2017, special Issue dedicated to Prof. Echegoyen, 468, 38-48.

54. Maria-Solano, M. A., Romero-Rivera, A., Osuna, S.*, Exploring the reversal of enantioselectivity on a Zinc-dependent Alcohol Dehydrogenase, Org. Biomol. Chem. 201715, 4122 – 4129. 

53. Garcia-Borràs, M., Osuna, S., Luis, J. M., Solà, M.,Rationalizing the Relative Abundances of Trimetallic Nitride Template-based Endohedral Metallofullerenes from Aromaticity Measures,  Chem. Commun. 2017, 53, 4140 – 4143.

52. Romero-Rivera, A., Garcia-Borràs, M., Osuna, S.* Computational tools for the evaluation of laboratory-engineered biocatalysts, Chem. Commun. 2017, 53, 284-297.

51. Li, Y., Osuna, S., Garcia-Borràs, M., Qi, X., Liu, S., Houk, K. N., Lan, Y. Reactivity of Single-Walled Carbon Nanotubes in the Diels–Alder Cycloaddition Reaction: Distortion–Interaction Analysis along the Reaction Pathway, Chem. Eur. J. 2016, 22, 12819-12824.

50. Martínez, J. P.; Garcia-Borràs, M.; Osuna, S.; Poater, J.; Bickelhaupt, F. M.; Solà, M. Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v-C82, Chem. Eur. J. 201622, 5953-5962.

49. Garcia-Borràs, M.; Cerón, M. R.; Osuna, S.; Izquierdo, M.; Luis, J. M.; Echegoyen, L.; Solà, M. The Regioselectivity of Bingel-Hirsch Cycloadditions on IPR Endohedral Metallofullerenes, Angew. Chem. Int. Ed. 2016, 55, 2374-2377.

48. Martínez, J. P.; Langa, F.; Bickelhaupt, F. M.; Osuna, S.; Solà, M. (4+2) and (2+2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of Curvature, J. Phys. Chem. C 2016, 120, 1716-1726

47. Noey, E. L.; Tibrewal, N.; Jiménez-Osés, G.; Osuna, S.; Park, J.; Bond, C.; Cascio, D.; Liang, J.; Zhang, X.; Huisman, G.; Tang, Y.; Houk, K. N. Origins of Stereoselectivity in Evolved Ketoredutases, Proc. Natl. Acad. Sci. USA 2015, 112, E7065-E7072.

46. Cerón, M. R.; Izquierdo, M.; Garcia-Borràs, M.; Lee, S. S.; Stevenson, S.; Osuna, S.*; Echegoyen, L.* Bis-1,3-Dipolar Cycloadditions on Endohedral Fullerenes M3N@Ih-C80 (M = Sc, Lu): Remarkable Endohedral-Cluster Regiochemical Control, J. Am. Chem. Soc. 2015, 137, 11775–11782.

45. Osuna, S; Jiménez-Osés, G.; Noey, L.; Houk, K. N. Molecular Dynamics Explorations of Active Site Structure in Designed and Evolved Enzymes, Acc. Chem. Res. 2015, 48, 1080-1089.

44. Maroto, E. E.; Mateos, J.; Garcia-Borràs, M.; Osuna, S.*; Filippone,S.*; Herranz, M. A.; Murata, Y.; Solà, M.*; Martín, N.* Enantiospecific cis-trans Isomerization in Chiral Fulleropyrrolidines: H-Bonding assistance in the carbanion stabilization in H2O@C60 J. Am. Chem. Soc. 2015137, 1190-1197.

43. Martínez, J. P.; Osuna, S.; Solà, M.; Voityuk, A. Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine C60 donor-acceptor conjugate: a combined molecular dynamics and TD-DFT study, Theor. Chem. Acc. 2015, 134, 1.

42. Aroua, S.; Garcia-Borràs, M.; Bölter, M.; Osuna, S.*; Yamakoshi, Y.* Endohedral Metal-induced Regioselective Formation of Bis- Prato Adduct of Y3N@Ih-C80 and Gd3N@Ih-C80 J. Am. Chem. Soc. 2015, 137, 58–61.

41. Beltran-Alvarez, P.; Feixas, F.;† Osuna, S.;† Díaz-Hernández, R.; Brugada, R.; Pagans, S. Interplay between R513 methylation and S516 phosphorylation of the cardiac voltage-gated sodium channel, Amino Acids 2015, 47, 429-434. (†: the authors have equally contributed)

40. García-Simón,C.; Garcia-Borràs, M.; Gómez, L.; Parella, T.; Osuna, S.; Juanhuix, J.; Imaz, I.; Maspoch, D.; Costas, M.; Ribas, X., Sponge-like molecular cage for purification of fullerenes, Nature Commun. 2014, 5, art. nr. 5557.

39. Aroua, S.; Garcia-Borràs, M.; Osuna, S.;* Yamakoshi, Y.*, Essential Factors for Control of the Equilibrium in the Reversible Rearrangement of M3N@Ih-C80, Chem. Eur. J. 2014, 20, 14032-14039.

38. Cao, Y.; Liang, Y.; Zhang, L.; Osuna, S.; Hoyt, A.-L. M.; Briseno, A. L.; Houk, K. N. Why bistetracenes are much less reactive than pentacenes in Diels-Alder reactions with fullerenes, J. Am. Chem. Soc. 2014, 136, 10743-10751.

37. Garcia-Borràs, M.; Osuna, S.*; Swart, M.; Luis, J. M.*; Solà, M.*, The role of aromaticity in the molecular structure and reactivity of (endohedral metallo)fullerenes,  Chem. Soc. Rev. 2014, 43, 5089-5105.

36. Jiménez-Osés, G.†; Osuna, S.†; Gao, X.†; Sawaya, M.R.; Gilson, L.; Collier, S. J.; Huisman, G.H.; Yeates, T.O.; Tang, Y.; Houk, K.N. The Role of Distant Mutations and Allosteric Regulation on Active Site Dynamics and Catalysis, Nature Chem. Biol. 2014, 10, 431-436. (†: The authors have equally contributed to the work)

35. Parker, M. F. L.; Osuna, S.; Bollot, G.; Vaddypally, S.; Zdilla, M. J.; Houk, K. N.; Schafmeister, C. E. Acceleration of an Aromatic Claisen Rearrangement via a Designed Spiroligozyme Catalyst that Mimics the Ketosteroid Isomerase Catalytic Dyad, J. Am. Chem. Soc. 2014, 136, 3817-3827.

34. Cao, Y.; Osuna, S.; Liang, Y.; Haddon, R.; Houk, K. N.; Diels-Alder Reactions of Graphene: Computational Predictions of Products and Sites of Reaction, J. Am. Chem. Soc. 2013, 135, 17643–17649.

33. Osuna, S.*; Dermenci, A.; Miller, S. J.; Houk, K. N.* The Roles of Counter-ion and Water in a Stereoselective Cysteine-Catalyzed Rauhut-Currier Reaction: A Challenge for Computational Chemistry, Chem. Eur. J. 2013, 19, 14245-14253.

32. Garcia-Borràs, M.; Osuna, S.; Luis, J. M.; Swart, M.; Solà, M. A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity of Ih-C80 Endohedral Metallofullerenes, Chem. Eur. J. 2013, 19, 14931-14940.

31. Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J.M.; Solà, M. Aromaticity as Driving Force for the Stability of non-IPR Endohedral Metallofullerene Bingel-Hirsch Adducts, Chem. Commun. 2013, 49, 8767-8769.

30. Fang, L.; Liu, P.; Sveinbjornsson,B. R.; Atahan-Evrenk, S.; Vandewal, K.; Osuna, S.; Jiménez-Osés, G.; Shrestha, S.; Giri, G.; Wei, P.; Salleo, A.; Aspuru-Guzik, A.; Grubbs, R. H.; Houk, K. N.; Bao, Z. Confined Organization of Fullerene Units Along High Polymer Chains, J. Mater. Chem. C 2013, 1, 5747-5755.

29. Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes, Angew. Chem. Int. Ed. 2013, 52, 9275-9278.

28. Bian, S.; Scott, A. M.; Cao, Y.; Liang, Y.; Osuna, S.; Houk, K. N.; Braunschweig, A. B. Covalently Patterned Graphene Surfaces by a Force-Accelerated Diels-Alder Reaction, J. Am. Chem. Soc. 2013, 135, 9240-9243.

27. Wang, H.; Mei, J.; Liu, P.; Schmidt, K.; Jiménez-Osés, G.; Osuna, S.; Fang, L.;Tassone, C. J.; Zoombelt, A. P.; Sokolov, A. N.; Houk, K. N.; Toney, M. F.; Bao, Z. Scalable and Selective Dispersion of Semiconducting Arc-Discharged Carbon Nanotubes by Dithiafulvalene/Thiophene Copolymers for Thin Film Transistors, ACS nano 2013, 7, 2659-2668.

26. Osuna, S.; Kim, S.; Bollot, G.; Houk, K. N. Aromatic Claisen Rearrangements of O-prenylated Tyrosine and Model Prenyl Aryl Ethers: Computational Study of the Role of Water on Acceleration of Claisen rearrangements, Eur. J. Org. Chem. 2013, 2823-2831.

25. Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. Electrochemical Control of the Regioselectivity in the Exohedral Functionalization of C60: the Role of Aromaticity, Chem. Commun. 2013, 49, 1220-1222.

24. García-Simón, C.; Garcia-Borràs, M.; Gómez, L.; Garcia-Bosch, I.; Osuna, S.; Swart, M.; Luis, J. M.; Rovira, C.; Almeida, M.; Imaz, I.; Maspoch, D.; Costas, M.; Ribas, X. Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic π Guests, Chem. Eur. J. 2013, 19, 1445–1456.

23. Osuna, S.; Valencia, R.; Rodríguez-Fortea, A.; Swart, M.; Solà, M.; Poblet, J. M. Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster, Chem. Eur. J. 2012, 18, 8944–8956.

22. Garcia-Borràs, M.; Osuna, S.; Luis, J. M.; Swart, M.; Solà, M. The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity, Chem. Eur. J. 2012, 18, 7141–7154.

21. Garcia-Borràs, M.; Romero-Rivera, A.; Osuna, S.; Luis, J. M.; Swart, M.; Solà, M. The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes, J. Chem. Theory Comput. 2012, 8, 1671–1683.

20. Osuna, S.; Rodríguez-Fortea, A.; Poblet, J. M.; Solà, M.; Swart, M. Product Formation in the Prato Reaction on Sc3N@D5h-C80: Preference for [5,6]-bonds, and not Pyracylenic Bonds, Chem. Commun. 2012, 48, 2486-2488.

19. Osuna, S.; Swart, M; Solà, M. Dispersion Corrections Are Essential for the Study of Chemical Reactivity in Fullerenes, J. Phys. Chem. A 2011, 115, 3491-3496.

18. Osuna, S.; Swart, M.; Solà, M. The Reactivity of Endohedral Fullerenes. What Can Be Learnt from Computational Studies? Phys. Chem. Chem. Phys., 2011, 13, 3585-3603.

17. Osuna, S.; Torrent-Sucarrat, M.; Solà, M.; Geerlings, P.; Ewels, C. P.; Van Lier, G. Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination, J. Phys. Chem. C 2010, 114, 3340–3345.

16. Osuna, S.; Swart, M.; Solà, M., On the Mechanism of the Superoxide Dismutation Involving Fullerene Derivatives. Chem. Eur. J. 2010, 16, 3207-3214.

15. Dachs, A.; Osuna, S.; Roglans, A.; Solà, M. A Density Functional Theory Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by the Wilkinson’s Catalyst, RhCl3(PPh3)3. The effect of replacing PPh3 for PH3, Organometallics 2010, 29, 562-569.

14. Izquierdo, M.; Osuna, S.; Filippone, S.; Martín-Domenech, A. ; Solà, M.; Martín, N. On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C60. Eur. J. Org. Chem. 2009, 6231-6238.

13. Delgado, J. L.; Osuna, S.; Bouit, P. A.; Martínez-Álvarez, R.; Espíldora, E.; Solà, M.; Martín, N. Competitive Retro-Cycloaddition Reaction in Fullerene Dimers connected through pyrrolidino-pyrazolino Rings, J. Org. Chem. 2009, 74, 8174-8180.

12. Izquierdo, M.; Osuna, S.; Filippone, S.; Martín-Domenech, A.; Solà, M.; Martín, N. Regioselective Intramolecular Nucleophilic Addition of Alcohols to C60: One-step Formation of a cis-1 Bicyclic-fused Fullerene, J. Org. Chem. 2009, 74, 6253-6259.

11. Osuna, S.; Swart, M.; Baerends, E. J.; Bickelhaupt, F. M.; Solà, M., Homolytic versus Heterolytic Dissociation in Diatomic Alkalimetal Halides. The effect of microsolvation. Chem. Phys. Chem. 2009, 10, 2955-2967.

10. Osuna, S.; Swart, M.; Solà, M., Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He–Xe). Chem. Eur. J. 2009, 15, 13111-13123.

9. Osuna, S.; Houk, K. N., Cycloaddition Reactions of Butadiene and 1,3-dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers. Chem. Eur. J. 2009, 15, 13219-13231.

8. Osuna, S.*; Torrent-Sucarrat, M.; Ewels, C. P.; Solà, M.; Geerlings, P.; Van Lier, G., Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes. J. Nanosci. Nanotech. 2009, 9, 6078-6083.

7. Osuna, S.; Morera, J.; Cases, M.; Morokuma, K.; Solà, M., The Diels-Alder Reaction between Cyclopentadiene and C60: An Analysis of the Performance of the ONIOM Method for the Study of Chemical Reactivity in Fullerenes and Nanotubes. J. Phys. Chem. A 2009, 113, 9721-9726.

6. Dachs, A.; Torrent, A.; Roglans, A.; Parella, T.; Osuna, S.; Solà, M., Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20- and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies. Chem. Eur. J. 2009, 15, 5289-5300.

5. Izquierdo, M.; Osuna, S.; Filippone, S.; Martín-Domenech, A.; Solà, M.; Martín, N., H-Bond-Assisted Regioselective (cis-1) Intramolecular Nucleophilic Addition of the Hydroxyl Group to [60]Fullerene. J. Org. Chem. 2009, 74, 1480-1487.

4. Osuna, S.; Swart, M.; Solà, M., The Diels Alder Reaction on the Endohedral Y3N@C78: The Importance of the Fullerene Strain Energy. J. Am. Chem. Soc. 2009, 131, 129-139.

3. Filippone, S. §; Barroso, M. I.; Martín-Domenech, A.; Osuna, S. §; Solà, M.; Martín, N., On the mechanism of the thermal retrocycloaddition of pyrrolidinofullerenes (retro-Prato reaction). Chem. Eur. J. 2008, 14, 5198-5206. (§: The authors contributed equally to the work: Correction. Chem. Eur. J. 2008, 14, 5709).

2. Osuna, S.; Swart, M.; Campanera, J.; Poblet, J.; Solà, M., Chemical Reactivity of D3h C78 (Metallo) Fullerene: Regioselectivity Changes Induced by Sc3N Encapsulation. J. Am. Chem. Soc. 2008, 130, 6206-6214.

1. Osuna, S.; Poater, J.; Bofill, J. M.; Alemany, P.; Solà, M., Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in p-stacked polyfluorenes? Chem. Phys. Lett. 2006, 428, 191-195.

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