All Publications

Complete list of publications (since 2010)

  1. Learte-Aymamí, S. et al. De Novo Engineering of Pd-Metalloproteins and Their Use as Intracellular Catalysts. JACS Au, 2024 (Q1, IF: 8.5)

  2. Roldán-Martín L. et al. Computational Study of Amyloidβ42 Familial Mutations and Metal Interaction: Impact on Monomers and Aggregates Dynamical Behaviors. ACS Inorg. Chem., 2024 (Q1, IF: 5.4)

  3. Alemany-Chavarria M. et al. TALAIA: a 3D visual dictionary for protein structures. Bioinformatics, 2023 (Q1, IF: 5.8)

  4. Roldán-Martín L. et al. Computational assessment of the impact of Cu(II) and Al(III) on β-amyloid42 fibrils: Binding sites, structural stability, and possible physiological implications. Front. Neuro., 2023 (Q2, IF: 4.3)

  5. Luang S. et al. The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat. Comm., 2022 (Q1, IF: 16.6)

  6. Learte-Aymamí S. et al. Controlling oncogenic KRAS signaling pathways with a Palladium-responsive peptide. Commun. Chem., 2022 (Q1, IF: 5.34)

  7. Christoffel F. et al. Design and evolution of chimeric streptavidin for protein-enabled dual gold catalysis. Nat. Catal., 2022 (Q1, IF: 40.706)

  8. Gómez-González J. et al. Selective recognition of A/T-rich DNA 3-way junctions with a three-fold symmetric tripeptide. Chem. Comm., 2022 (Q1, IF: 6.22)

  9. Sánchez-Aparicio JE. et al. Successes and challenges in multiscale modelling of artificial metalloenzymes: the case study of POP-Rh 2 cyclopropanase. Faraday Discuss., 2022 (Q2, IF: 4.39)

  10. Norjmaa G. et al. Origin of the Rate Acceleration in the C−C Reductive Elimination from Pt(IV)‐complex in a [Ga4L6]12− Supramolecular Metallocage. Eur. J. Chem., 2021 (Q1, IF: 4.64)

  11. Norjmaa G. et al. Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12– Supramolecular Organometallic Cage. J. Chem. Inf. Model, 2021 (Q1, IF: 6.16)

  12. Roldán-Martín L. et al. Impact of Cu (ii) and Al (iii) on the conformational landscape of amyloidβ 1-42. Phys. Chem. Chem. Phys., 2021 (Q1, IF: 3.67)

  13. Sciortino G. et al. Integrated experimental/computational approaches to characterize the systems formed by vanadium with proteins and enzymes. J. Chem. Inf. Model, 2021 (Q1, IF: 6.83)

  14. Sánchez-Aparicio JE. et al. BioMetAll: identifying metal-binding sites in proteins from backbone preorganization. J. Chem. Inf. Model, 2020 (Q1, IF: 5.85)

  15. Sciortino G. et al. Unveiling VIVO2+ Binding Modes to Human Serum Albumins by an Integrated Spectroscopic–Computational Approach. Eur. J. Chem., 2020 (Q1, IF: 4.64)

  16. Norjmaa G. et al. Reaction Rate Inside the Cavity of [Ga4L6]12− Supramolecular Metallocage is Regulated by the Encapsulated Solvent. Eur. J. Chem., 2020 (Q1, IF: 4.64)

  17. Sciortino G. et al. Biospeciation of potential vanadium drugs of acetylacetonate in the presence of proteins. Front. Chem., 2020 (Q2, IF: 4.87)

  18. Cotchico-Alonso L. et al. Molecular modeling for artificial metalloenzyme design and optimization. Acc. Chem. Res., 2020 (Q1, IF: 22.384)

  19. Sciortino G. et al. Quantitative prediction of electronic absorption spectra of copper (II)–bioligand systems: Validation and applications. J. Inorg. Biochem., 2020 (Q2, IF: 4.155)

  20. Norjmaa G. et al. Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C−C Reductive Elimination inside [Ga4L6]12- Metallocage. JACS, 2019 (Q1, IF: 14.695)

  21. Sciortino G. et al. Secondary interactions, steric hindrance and electric charge effect on the interaction of V IV O species with proteins. New J. Chem., 2019 (Q2, IF: 3.069)

  22. Malone S.A. et al. Defective AMH signaling disrupts GnRH neuron development and function and contributes to hypogonadotropic hypogonadism. Elife, 2019 (Q1, IF: 7.551)

  23. Sanchez-Aparicio J.E. et al. GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm. Int. J. Mol. Sci., 2019 (Q1, IF: 4.556)

  24. Ugone V. et al. Interaction of Vanadium(IV) Species with Ubiquitin: A Combined Instrumental and Computational Approach. Inorg. Chem., 2019 (Q1, IF: 4.85)

  25. Sciortino G. et al. Integrated ESI-MS/EPR/computational characterization of the binding of metal species to proteins: vanadium drug-myoglobin application. Inorg. Chem. Front., 2019 (Q1, IF: 5.934)

  26. Pena Q. et al. Studying the reactivity of "old" Cu(II) complexes for "novel" anticancer purposes. J. Inorg. Biochem., 2019 (Q1, IF: 3.348)

  27. Streltsov V.A. et al. Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site. Nat. Commun., 2019 (Q1, IF: 11.88)

  28. Alonso-Cotchico L. et al. Integrated Computational Study of the Cu-Catalyzed Hydration of Alkenes in Water Solvent and into the Context of an Artificial Metallohydratase. ACS Catal., 2019 (Q1, IF: 12.221)

  29. Alonso-Cotchico L. et al. The Effect of Cofactor Binding on the Conformational Plasticity of the Biological Receptors in Artificial Metalloenzymes: The Case Study of LmrR. Front. Chem., 2019 (Q2, IF: 4.155)

  30. Sciortino G. et al. Computational insight into the interaction of oxaliplatin with insulin. Metallomics, 2019 (Q2, IF: 3.571)

  31. Sciortino G. et al. Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins. ACS Omega, 2019 (Q2, IF: 2.584)

  32. Di Meo T. et al. Functionalized Artificial Bidomain Proteins Based on an alpha-Solenoid Protein Repeat Scaffold: A New Class of Artificial Diels-Alderases. ACS Omega, 2019 (Q2, IF: 2.584)

  33. Schmielau L. et al. Differential response to Cadmium exposure by expression of a two and a three-domain metallothionein isoform in the land winkle Pomatias elegans: Valuating the marine heritage of a land snail. Science of the Total Environment, 2019 (Q1, IF: 5.589)

  34. Rodríguez-Guerra Pedregal J. et al. GARLEEK: Adding an Extra Flavor to ONIOM. J. Comput. Chem., 2019 (Q2, IF: 3.194)

  35. Villarino L. et al. An Artificial Heme Enzyme for Cyclopropanation Reactions. Angewandte Chemie International Edition, 2018 (Q1, IF: 12.102)

  36. Rodriguez-Guerra Pedregal J. et al. PyChimera: use UCSF Chimera modules in any Python 2.7 project. Bioinformatics, 2018 (Q1, IF: 5.481)

  37. Sciortino G. et al. Decoding Surface Interaction of (VO)-O-IV Metallodrug Candidates with Lysozyme 2018. Inorganic Chemistry, 2018 (Q1, IF: 4.7)

  38. Rodriguez-Guerra Pedregal J. et al. ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications. Journal of Chemical Information and Modeling, 2018 (Q1, IF: 3.8)

  39. Sciortino G. et al. DFT Protocol for EPR Prediction of Paramagnetic Cu (II) Complexes and Application to Protein Binding Sites. Magnetochemistry, 2018

  40. Hestericova M. et al. Directed Evolution of an Artificial Imine Reductase. Angewandte Chemie International Edition, 2018 (Q1, IF: 12.102)

  41. Sciortino G. et al. Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques. Journal of Computational Chemistry, 2018 (Q2, IF: 3.221)

  42. Sciortino G. et al. Validation and Applications of Protein–Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites. Inorganic Chemistry, 2018 (Q1, IF: 4.7)

  43. Sciortino G. et al. Accurate prediction of vertical electronic transitions of Ni (II) coordination compounds via time dependent density functional theory. International Journal of Quantum Chemistry, 2018

  44. Gómez-González J. et al. Directed self-assembly of trimeric DNA-binding chiral miniprotein helicates. Frontiers in Chemistry, 2018

  45. Sciortino G. et al. Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations. Inorganic Chemistry, 2017 (Q1, IF: 4.7)

  46. Drienovska I. et al. Design of an enantioselective artificial metallo-hydratase enzyme containing an unnatural metal-binding amino acid. Chemical Science, 2017 (Q1, IF: 9.063)

  47. Rodriguez-Guerra Pedregal J. et al. GaudiMM: A modular multi-objective platform for molecular modeling. Journal of computational chemistry, 2017 (Q2, IF: 3.221)

  48. Mujika J.I. et al. Elucidating the 3D structures of Al (iii)–Aβ complexes: a template free strategy based on the pre-organization hypothesis. Chemical Science, 2017 (Q1, IF: 9.063)

  49. Domenech-Carbo A. et al. Bioelectrochemical monitoring of soluble guanylate cyclase inhibition by the natural beta-carboline canthin-6-one. Journal of Molecular Structure, 2017 (Q3, IF: 2.011)

  50. de Cozar A. et al. New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Energetic Costs of the Three Nucleophilic Substitution Reactions Involved in Cisplatin Activation. ChemPhysChem, 2016 (Q1, IF: 3.138)

  51. Saura P. et al. Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation. Physical Chemistry Chemical Physics, 2015 (Q1, IF: 4.449)

  52. Ghattas W. et al. Artificial Metalloenzymes with the Neocarzinostatin Scaffold: Toward a Biocatalyst for the Diels-Alder Reaction. ChemBioChem, 2015 (Q2, IF: 2.85)

  53. Gamba I. et al. The folding of a metallopeptide. Dalton Transactions, 2015 (Q1, IF: 4.177)

  54. Dominguez-Perez B. et al. Synthesis of Novel Nucleoside Analogues Built on a Bicyclo[4.1.0]heptane Scaffold. Journal of Organic Chemistry, 2015 (Q1, IF: 4.785)

  55. Ali-Torres J. et al. Modeling Cu2+-A beta complexes from computational approaches. AIP Advances, 2015 (Q3, IF: 1.444)

  56. Muñoz Robles V. et al. Toward the Computational Design of Artificial Metalloenzymes: From Protein-Ligand Docking to Multiscale Approaches. ACS Catalysis, 2015 (Q1, IF: 9.307)

  57. Mahy J.-P. et al. From 'hemoabzymes' to 'hemozymes': towards new biocatalysts for selective oxidations. Chemical Communications, 2015 (Q1, IF: 6.657)

  58. Muñoz Robles V. et al. Structural-, Kinetic- and Docking Studies of Artificial Imine Reductases Based on the Biotin-Streptavidin Technology: An Induced Lock-and-Key Hypothesis. The Journal of the American Chemical Society, 2014 (Q1, IF: 12.113)

  59. Mahy J.-P. et al. From 'hemobazymes' to 'hemozymes': towards new biocatalysts for selective oxidations. Journal of Porphyrins and Phtalocyanines, 2014 (Q2, IF: 2.285)

  60. Samper K. G. et al. Understanding the interaction of an antitumoral platinum(II) 7-azaindolate complex with proteins and DNA. Biometals, 2014 (Q2, IF: 3.578)

  61. Gamba I. et al. Programmed stereoselective assembly of DNA-binding helical metallopeptides. Chemical Communications, 2014 (Q1, IF: 6.718)

  62. Urvoas A. et al. Neocarzinostatin-based hybrid biocatalysts with a RNase like activity. Bioorganic & Medicinal Chemistry, 2014 (Q2, IF: 2.903)

  63. Sansiaume-Dagousset E. et al. Neocarzinostatin-based hybrid biocatalysts for oxidation reactions. Dalton Transactions, 2014 (Q1, IF: 4.197)

  64. Ortega-Carrasco E. et al. Unravelling novel synergies between organometallic and biological partners: a QM/MM study of an artificial metalloenzyme. The Journal of the Royal Society Interface, 2014 (Q1, IF: 4.875)

  65. Alí-Torres J. et al. 3D Structures and Redox Potentials of Cu2+Aβ(1-16) Complexes at Different pH: A Computational Study. The Journal of Physical Chemistry B, 2014 (Q1, IF: 3.607)

  66. Muñoz-Robles V. et al. Computational Insights on an Artificial Imine Reductase Based on the Biotin–Streptavidin Technology. ACS Catalysis, 2014 (Q1, IF: 7.572)

  67. Muñoz-Robles V. et al. Application of an integrative computational protocol in the study of an artificial transfer hydrogenase. Journal of Biological Inorganic Chemistry, 2014

  68. Carmona F. et al. Monitoring lactoferrin iron levels by fluorescence resonance energy transfer: a combined chemical and computational study. Journal of Biological Inorganic Chemistry, 2014 (Q1, IF: 3.164)

  69. Ortega-Carrasco E. et al. Assessing Protein-Ligand Docking for the Binding of Organometallic Compounds to Proteins. Journal of Computational Chemistry, 2014 (Q1, IF: 3.601)

  70. Menegazzi M. et al. Direct interaction of natural and synthetic catechins with STAT1 affects both its phosphorylation and activity. FEBS letters, 2014 (Q3, IF: 3.341)

  71. Miralles-Llumà R. et al. Synthesis, Antiviral Evaluation, and Computational Studies of Cyclobutane and Cyclobutene L-Nucleoside Analogues European. Journal of Organic Chemistry, 2013 (Q2, IF: 3.154)

  72. Urosev D. et al. Crystal structure of c5321: a protective antigen present in uropathogenic Escherichia coli strains displaying an SLR fold. BMC Structural Biology, 2013 (Q3, IF: 2.222)

  73. Muñoz Robles V. et al. Crystal Structure of Two Anti-Porphyrin Antibodies with Peroxidase Activity. PLoS ONE, 2012 (Q1, IF: 3.73)

  74. Ortega-Carrasco E. et al. Computational insights on the availability of tri-coordinated cisplatinated adducts with protein models. Journal of Inorganic Biochemistry, 2012 (Q1, IF: 3.197)

  75. Rama G. et al. Stereoselective Formation of Chiral Metallopeptides. Chemistry an European Journal, 2012 (Q1, IF: 5.831)

  76. Cisnetti F. et al. Metal complexation of a D-ribose-based ligand decoded by experimental and theoretical studies. European Journal of Inorganic Chemistry, 2012 (Q1, IF: 3.12)

  77. Figueras A. et al. Synthesis, anti-HIV Activity Studies and in silico Rationalization of Novel Cyclobutane-Fused Nucleosides. ChemMedChem, 2012 (Q2, IF: 2.835)

  78. Allard M. et al. Incorportation of manganese complexes into Xylanase: new artificial metalloenzymes for enantioselective epoxidation. ChemBioChem, 2012 (Q1, IF: 3.74)

  79. Alí-Torres J. et al. Three Dimensional Models of Cu2+-Aβ(1-16) Complexes from Computational Approaches. Journal of American Chemical Society, 2011 (Q1, IF: 9.907)

  80. Muñoz-Robles V. et al. What can Molecular Modeling bring into the design of artificial inorganic cofactors?. Faraday Discussions, 2011 (Q1, IF: 4.538)

  81. Jinghui L. et al. In silico analysis of the apolipoprotein E and the amyloid beta peptide interaction: misfolding induced by frustration of the salt bridge network. PLoS Computational Biology, 2010 (Q1, IF: 5.515)

  82. Toledo L. et al. Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases. Journal of Physical Chemistry B., 2010 (Q2, IF: 3.264)

  83. Batista P.R. et al. Consensus modes, a robust description of protein collective motions from multiple-minima normal mode analysis--application to the HIV-1 protease. Physical Chemistry Chemical Physics, 2010 (Q1, IF: 3.603)

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