Kimika Teorikoa

@article{Hink2024,

title = {Mixed Stereochemistry Macrocycle Acts as a Helix-Stabilizing Peptide N-Cap},

author = {Fabian Hink and Julen Aduriz-Arrizabalaga and Xabier Lopez and Hiroaki Suga and David De Sancho and Joseph M. Rogers},

doi = {10.1021/jacs.4c05378},

issn = {1520-5126},

year  = {2024},

date = {2024-09-04},

journal = {J. Am. Chem. Soc.},

volume = {146},

number = {35},

pages = {24348--24357},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Alghrably2024,

title = {Metabolites from Marine Macroorganisms of the Red Sea Acting as Promoters or Inhibitors of Amylin Aggregation},

author = {Mawadda Alghrably and Mohamed A. Tammam and Aikaterini Koutsaviti and Vassilios Roussis and Xabier Lopez and Giulia Bennici and Abeer Sharfalddin and Hanan Almahasheer and Carlos M. Duarte and Abdul-Hamid Emwas and Efstathia Ioannou and Mariusz Jaremko},

doi = {10.3390/biom14080951},

issn = {2218-273X},

year  = {2024},

date = {2024-08-00},

journal = {Biomolecules},

volume = {14},

number = {8},

publisher = {MDPI AG},

abstract = {Amylin is part of the endocrine pancreatic system that contributes to glycemic control, regulating blood glucose levels. However, human amylin has a high tendency to aggregate, forming isolated amylin deposits that are observed in patients with type 2 diabetes mellitus. In search of new inhibitors of amylin aggregation, we undertook the chemical analyses of five marine macroorganisms encountered in high populations in the Red Sea and selected a panel of 10 metabolites belonging to different chemical classes to evaluate their ability to inhibit the formation of amyloid deposits in the human amylin peptide. The thioflavin T assay was used to examine the kinetics of amyloid aggregation, and atomic force microscopy was employed to conduct a thorough morphological examination of the formed fibrils. The potential ability of these compounds to interact with the backbone of peptides and compete with β-sheet formation was analyzed by quantum calculations, and the interactions with the amylin peptide were computationally examined using molecular docking. Despite their structural similarity, it could be observed that the hydrophobic and hydrogen bond interactions of pyrrolidinones 9 and 10 with the protein sheets result in one case in a stable aggregation, while in the other, they cause distortion from aggregation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Iturralde2024,

title = {Artificial Spores as Multi‐Functional Biocatalysts to Perform Biosynthetic Cascades},

author = {Maialen Iturralde and Magdalena Ripoll and Desiré di Silvio and Marta Gallego and Daniel A. Grajales‐Hernández and Xabier López and Lorena Betancor and Fernando López‐Gallego},

doi = {10.1002/adfm.202406097},

issn = {1616-3028},

year  = {2024},

date = {2024-05-25},

journal = {Adv Funct Materials},

publisher = {Wiley},

abstract = {AbstractCells exhibit diverse structural formations such as biofilms and spores, enabling them to acquire novel functionalities. Many of these structures display biomacromolecules, including enzymes, tethered to cell walls to support various extracellular processes. Alternatively, encapsulating single cells with polymer coatings offers a strategy that circumvents the need for genetic engineering while imparting artificial functionalities to cells. Here, a universal method is presented for encapsulating single gram‐negative microbes with polymeric coatings based on the ancestral gall ink formed by tannic acid‐iron complexes. As a result, synthetic spores are achieved that selectively bind His‐tagged enzymes through the formation of unprecedented galloyl/imidazole‐Fe2+ complexes via ligand substitution demonstrated by density functional theory. These synthetic spores with a thickness of 41.5 ± 4.2 nm and a stiffness of 6.0 ± 3.5 GPa serve as biocatalytic materials for the one‐pot oxidative amination of diols into amino alcohols, facilitated by the cooperative catalysis between intracellular endogenous or recombinant oxidoreductases, and an extracellular transaminase from Pseudomonas fluorescens displayed at the spore surface. These spores maintain their performance in three consecutive batch cycles. Integrating isolated enzymes onto the surface of engineered microbes coated with polymers offers novel opportunities for synthetic biology, advancing the efficiency of biosynthetic cascades in solid‐state environments.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Xu2023,

title = {All-Purpose Measure of Electron Correlation for Multireference Diagnostics},

author = {Xiang Xu and Luis Soriano-Agueda and Xabier López and Eloy Ramos-Cordoba and Eduard Matito},

doi = {10.1021/acs.jctc.3c01073},

issn = {1549-9626},

year  = {2023},

date = {2023-12-29},

urldate = {2024-01-23},

journal = {J. Chem. Theory Comput.},

volume = {20},

number = {2},

pages = {721--727},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Aduriz-Arrizabalaga2023,

title = {Rules governing metal coordination in Aβ–Zn(ii) complex models from quantum mechanical calculations},

author = {Julen Aduriz-Arrizabalaga and Jose M. Mercero and David De Sancho and Xabier Lopez},

doi = {10.1039/d3cp02070c},

issn = {1463-9084},

year  = {2023},

date = {2023-10-18},

journal = {Phys. Chem. Chem. Phys.},

volume = {25},

number = {40},

pages = {27618--27627},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {QM cluster calculations explain the tendency found in the PDB of Aβ–Zn(ii) complexes to be arranged in tetrahedral coordination shells with Zn(ii) interacting with mixed His and Glu/Asp residues.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Azpitarte2023,

title = {One‐ and Two‐Electron Reductions in MiniSOG and their Implication in Catalysis**},

author = {Oksana Azpitarte and Ane Zudaire and Jon Uranga and Xabier Lopez and Luca Salassa and Elena Formoso and Elixabete Rezabal},

doi = {10.1002/cphc.202300091},

issn = {1439-7641},

year  = {2023},

date = {2023-08-00},

journal = {ChemPhysChem},

volume = {24},

number = {15},

publisher = {Wiley},

abstract = {AbstractThe unconventional bioorthogonal catalytic activation of anticancer metal complexes by flavin and flavoproteins photocatalysis has been reported recently. The reactivity is based on a two‐electron redox reaction of the photoactivated flavin. Furthermore, when it comes to flavoproteins, we recently reported that site mutagenesis can modulate and improve this catalytic activity in the mini Singlet Oxygen Generator protein (SOG). In this paper, we analyze the reductive half‐reaction in different miniSOG environments by means of density functional theory. We report that the redox properties of flavin and the resulting reactivity of miniSOG is modulated by specific mutations, which is in line with the experimental results in the literature. This modulation can be attributed to the fundamental physicochemical properties of the system, specifically (i) the competition of single and double reduction of the flavin and (ii) the probability of electron transfer from the protein to the flavin. These factors are ultimately linked to the stability of flavin‘s electron‐accepting orbitals in different coordination modes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2023b,

title = {Entropy-enthalpy interplay in aluminum bound neurofilaments},

author = {David Silva-Brea and David de Sancho and Xabier Lopez},

doi = {10.1016/j.bpj.2022.11.1221},

issn = {0006-3495},

year  = {2023},

date = {2023-02-00},

journal = {Biophysical Journal},

volume = {122},

number = {3},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN2,

title = {Few electron systems confined in Gaussian potential wells and connection to Hooke atoms},

author = {X. Telleria-Allika and J. M. Mercero and J. M. Ugalde and X. Lopez and J. M. Matxain},

url = {<Go to ISI>://WOS:000882059200001},

doi = {10.1002/qua.27043},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {5},

note = {Telleria-Allika, Xabier Mercero, Jose M. Ugalde, Jesus M. Lopez, Xabier Matxain, Jon M. 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Mercero, Jose M./E-6828-2010 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose M./0000-0003-4857-6685 

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN3,

title = {Aufbau principle and singlet-triplet gap in spherical Hooke atoms},

author = {X. Telleria-Allika and J. M. Ugalde and E. Matito and E. Ramos-Cordoba and M. Rodriuez-Mayorga and X. Lopez},

url = {<Go to ISI>://WOS:000867834000001},

doi = {10.1002/qua.27019},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {3},

note = {Telleria-Allika, Xabier Ugalde, Jesus M. Matito, Eduard Ramos-Cordoba, Eloy Rodriguez-Mayorga, Mauricio Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matito, Eduard/A-6532-2009; Ramos Cordoba, Eloy/D-2830-2013 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matito, Eduard/0000-0001-6895-4562; Ramos Cordoba, Eloy/0000-0002-6558-7821 

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2023,

title = {Influence of metal binding on the conformational landscape of neurofilament peptides},

author = {David Silva-Brea and David de Sancho and Xabier Lopez},

doi = {10.1039/d3cp03179a},

issn = {1463-9084},

year  = {2023},

date = {2023-00-00},

journal = {Phys. Chem. Chem. Phys.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {In order to understand the preferred modes of chelation in metal-binding peptides, quantum mechanical calculations can be used to compute energies, resulting in a hierarchy of binding affinities.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN338,

title = {Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes},

author = {N. Almenara and M. A. Garralda and X. Lopez and J. M. Matxain and Z. Freixa and M. A. Huertos},

url = {<Go to ISI>://WOS:000832624500001},

doi = {10.1002/anie.202204558},

issn = {1433-7851},

year  = {2022},

date = {2022-01-01},

journal = {Angewandte Chemie-International Edition},

volume = {61},

number = {36},

note = {Almenara, Naroa Garralda, Maria A. Lopez, Xabier Matxain, Jon M. Freixa, Zoraida Huertos, Miguel A. 

Huertos, Miguel A/K-4242-2014; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Freixa, Zoraida/K-4294-2014 

Huertos, Miguel A/0000-0002-5315-5642; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; GARRALDA HUALDE, MARIA ANGELES/0000-0001-6058-0412; Freixa, Zoraida/0000-0002-2044-2725 

1521-3773},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN343,

title = {Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules},

author = {I. O. Luzuriaga and S. Elleuchi and K. Jarraya and E. Artacho and X. Lopez and A. Gil},

url = {<Go to ISI>://WOS:000776784700001},

doi = {10.1039/d2cp00214k},

issn = {1463-9076},

year  = {2022},

date = {2022-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

number = {19},

pages = {11510-11519},

note = {Ortiz de Luzuriaga, Iker Elleuchi, Sawssen Jarraya, Khaled Artacho, Emilio Lopez, Xabier Gil, Adria 

Artacho, Emilio/G-2616-2015; Lopez, Xabier/G-5690-2015; Gil-Mestres, Adria/C-6383-2014; Ortiz de Luzuriaga, Iker/A-8392-2019 

Artacho, Emilio/0000-0001-9357-1547; Lopez, Xabier/0000-0002-2711-3588; Gil-Mestres, Adria/0000-0002-7161-980X; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN337,

title = {Unravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands},

author = {I. O. Luzuriaga and A. Sanchez-Gonzalez and W. Synoradzki and X. Lopez and A. Gil},

url = {<Go to ISI>://WOS:000869870400001},

doi = {10.1039/d2cp02241a},

issn = {1463-9076},

year  = {2022},

date = {2022-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

number = {42},

pages = {25918-25929},

note = {de Luzuriaga, Iker Ortiz Sanchez-Gonzalez, Angel Synoradzki, Wojciech Lopez, Xabier Gil, Adria 

Sanchez-Gonzalez, Angel/IAR-1746-2023; Lopez, Xabier/G-5690-2015; Ortiz de Luzuriaga, Iker/A-8392-2019; Gil-Mestres, Adria/C-6383-2014 

Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Lopez, Xabier/0000-0002-2711-3588; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472; Gil-Mestres, Adria/0000-0002-7161-980X 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN342,

title = {Study of the DNA binding mechanism and in vitro activity against cancer cells of iron(iii) and aluminium(iii) kojic acid derivative complexes},

author = {J. I. Lachowicz and A. Mateddu and P. Coni and C. Caltagirone and S. Murgia and D. Gibson and G. Torre and X. Lopez and F. Meloni and G. Pichiri},

url = {<Go to ISI>://WOS:000777733500001},

doi = {10.1039/d2dt00111j},

issn = {1477-9226},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

note = {Lachowicz, Joanna, I Mateddu, Anna Coni, Pierpaolo Caltagirone, Claudia Murgia, Sergio Gibson, Dan dalla Torre, Gabriele Lopez, Xabier Meloni, Federico Pichiri, Giuseppina 

Dalla Torre, Gabriele/T-3733-2017; Lachowicz, Joanna Izabela/A-8687-2013; Murgia, Sergio/F-7042-2013 

Dalla Torre, Gabriele/0000-0002-9652-9659; CALTAGIRONE, CLAUDIA/0000-0002-4302-0234; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Murgia, Sergio/0000-0002-9986-0638 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN346,

title = {Thymosin beta 4 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis},

author = {J. I. Lachowicz and G. Pichiri and M. Piludu and S. Fais and G. Orru and T. Congiu and M. Piras and G. Faa and D. Fanni and G. Dalla Torre and X. Lopez and K. Chandra and K. Szczepski and L. Jaremko and M. Ghosh and A. H. Emwas and M. Castagnola and M. Jaremko and E. Hannappel and P. Coni},

url = {<Go to ISI>://WOS:000741200000001},

doi = {10.3390/ijms23010551},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Molecular Sciences},

volume = {23},

number = {1},

note = {Lachowicz, Joanna I. Pichiri, Giusi Piludu, Marco Fais, Sara Orru, Germano Congiu, Terenzio Piras, Monica Faa, Gavino Fanni, Daniela Dalla Torre, Gabriele Lopez, Xabier Chandra, Kousik Szczepski, Kacper Jaremko, Lukasz Ghosh, Mitra Emwas, Abdul-Hamid Castagnola, Massimo Jaremko, Mariusz Hannappel, Ewald Coni, Pierpaolo 

Fanni, Daniela/ABD-9643-2020; Jaremko, Lukasz/A-3101-2009; Jaremko, Lukasz/GQB-5017-2022; Torre, Gabriele Dalla/T-3733-2017; Torre, Gabriele Dalla/O-8849-2019; Lopez, Xabier/G-5690-2015; Lachowicz, Joanna Izabela/A-8687-2013 

Fanni, Daniela/0000-0003-2797-8343; Jaremko, Lukasz/0000-0001-7684-9359; Torre, Gabriele Dalla/0000-0002-9652-9659; Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Faa, Gavino/0000-0002-0189-8612; Fais, Sara/0000-0003-0778-3768; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Szczepski, Kacper/0000-0003-1038-3538; Pichiri, Giuseppina/0000-0001-8700-8854 

1422-0067},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN345,

title = {Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH(2) radical scavenging reaction as a test case},

author = {J. Lanuza and V. Postils and X. Lopez},

url = {<Go to ISI>://WOS:000753639100007},

doi = {10.1016/j.freeradbiomed.2021.12.308},

issn = {0891-5849},

year  = {2022},

date = {2022-01-01},

journal = {Free Radical Biology and Medicine},

volume = {179},

pages = {200-207},

note = {Lanuza, Jose Postils, Veronica Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Lanuza, Jose/C-9704-2019 

Lopez, Xabier/0000-0002-2711-3588; Postils Ribo, Veronica/0000-0002-7467-9277; Lanuza, Jose/0000-0002-2848-7207 

1873-4596},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN344,

title = {Flavin-mediated photoactivation of Pt(iv) anticancer complexes: computational insights on the catalytic mechanism},

author = {S. Scoditti and E. Dabbish and G. E. Pieslinger and E. Rezabal and X. Lopez and E. Sicilia and L. Salassa},

url = {<Go to ISI>://WOS:000758346800001},

doi = {10.1039/d1cp05507k},

issn = {1463-9076},

year  = {2022},

date = {2022-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

number = {9},

pages = {5323-5329},

note = {Scoditti, Stefano Dabbish, Eslam Pieslinger, German E. Rezabal, Elixabete Lopez, Xabier Sicilia, Emilia Salassa, Luca 

Lopez, Xabier/G-5690-2015; Salassa, Luca/M-7300-2014; Pieslinger, German/N-5741-2015 

Lopez, Xabier/0000-0002-2711-3588; dabbish, eslam/0000-0002-3601-0193; Salassa, Luca/0000-0002-2112-9095; Scoditti, Stefano/0000-0001-9384-703X; Pieslinger, German/0000-0003-1334-5211 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN336,

title = {The Wigner localization of interacting electrons in a one-dimensional harmonic potential},

author = {X. Telleria-Allika and M. E. Azor and G. Francois and G. L. Bendazzoli and J. M. Matxain and X. Lopez and S. Evangelisti and J. A. Berger},

url = {<Go to ISI>://WOS:000880314100003},

doi = {10.1063/5.0112413},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {157},

number = {17},

note = {Telleria-Allika, Xabier Azor, Miguel Escobar Francois, Gregoire Bendazzoli, Gian Luigi Matxain, Jon M. Lopez, Xabier Evangelisti, Stefano Berger, J. Arjan 

Berger, Arjan/N-2277-2015; Matxain, Jon M./J-8184-2014 

Berger, Arjan/0000-0002-4823-520X; Escobar Azor, Miguel/0000-0002-8090-0820; Matxain, Jon M./0000-0002-6342-0649 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN339,

title = {Building machine learning assisted phase diagrams: Three chemically relevant examples},

author = {X. Telleria-Allika and J. M. Mercero and X. Lopez and J. M. Matxain},

url = {<Go to ISI>://WOS:000969776600005},

doi = {10.1063/5.0088784},

year  = {2022},

date = {2022-01-01},

journal = {Aip Advances},

volume = {12},

number = {7},

note = {Telleria-Allika, Xabier Mercero, Jose M. Lopez, Xabier Matxain, Jon M. 

Matxain, Jon M./J-8184-2014; Mercero, Jose M./E-6828-2010; , xabier/G-5690-2015 

Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose M./0000-0003-4857-6685; , xabier/0000-0002-2711-3588 

2158-3226},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN341,

title = {Influence of the Nonprotein Amino Acid Mimosine in PeptideConformational Propensities from Novel Amber Force FieldParameters},

author = {A. Urriolabeitia and D. De Sancho and X. Lopez},

url = {<Go to ISI>://WOS:000796953700004},

doi = {10.1021/acs.jpcb.1c0991},

issn = {1520-6106},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Physical Chemistry B},

volume = {126},

number = {16},

pages = {2959-2967},

note = {Urriolabeitia, Asier De Sancho, David Lopez, Xabier 

De Sancho, David/C-4995-2009; Lopez, Xabier/G-5690-2015 

De Sancho, David/0000-0002-8985-2685; Lopez, Xabier/0000-0002-2711-3588; Urriolabeitia, Asier/0000-0001-9352-6922 

1520-5207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN340,

title = {New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules},

author = {R. Zarroug and B. Artetxe and B. Ayed and X. Lopez and N. Ribeiro and I. Correia and J. C. Pessoa},

url = {<Go to ISI>://WOS:000797029700001},

doi = {10.1039/d2dt00690a},

issn = {1477-9226},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

volume = {51},

number = {21},

pages = {8303-8317},

note = {Zarroug, Rim Artetxe, Benat Ayed, Brahim Lopez, Xavier Ribeiro, Nadia Correia, Isabel Pessoa, Joao Costa 

Pessoa, Joao Costa/H-9078-2012; Ribeiro, Nádia/P-2013-2016; Correia, Isabel/AAH-6847-2021; Artetxe, Beñat/N-8025-2015; Ribeiro, Nádia/AAE-3116-2021; López, Xavier/C-5165-2013 

Pessoa, Joao Costa/0000-0002-3978-9964; Ribeiro, Nádia/0000-0003-2725-7781; Correia, Isabel/0000-0001-7096-4284; Artetxe, Beñat/0000-0002-7373-4596; Ribeiro, Nádia/0000-0003-2725-7781; ZARROUG, RIM/0000-0003-3104-8085; Lopez, Xavier/0000-0003-0322-6796 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN352,

title = {Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering},

author = {J. Gurruchaga-Pereda and V. Martinez-Martinez and E. Formoso and O. Azpitarte and E. Rezabal and X. Lopez and A. L. Cortajarena and L. Salassa},

url = {<Go to ISI>://WOS:000655640200005},

doi = {10.1021/acs.jpclett.1c00802},

issn = {1948-7185},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Physical Chemistry Letters},

volume = {12},

number = {19},

pages = {4504-4508},

note = {Gurruchaga-Pereda, Juan Martinez-Martinez, Virginia Formoso, Elena Azpitarte, Oksana Rezabal, Elixabete Lopez, Xabier Cortajarena, Aitziber L. Salassa, Luca 

Martinez-Martinez, Virginia/L-5440-2013; Lopez, Xabier/G-5690-2015; Formoso, Elena/E-6834-2010; Salassa, Luca/M-7300-2014; Cortajarena, Aitziber/J-6202-2012 

Martinez-Martinez, Virginia/0000-0001-7551-3714; Lopez, Xabier/0000-0002-2711-3588; Formoso, Elena/0000-0002-7106-3717; Salassa, Luca/0000-0002-2112-9095; Azpitarte, Oksana/0000-0003-0874-6424; Cortajarena, Aitziber/0000-0002-5331-114X; Gurruchaga-Pereda, Juan/0009-0005-6646-7943},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN350,

title = {Kojic acid derivatives as double face ligands for metal and phosphate ions},

author = {J. I. Lachowicz and D. Todde and K. Aberamchuk and G. Picci and S. Murgia and V. M. Nurchi and M. Klepka and D. Kalinowska and G. Dalla Torre and J. Mujika and X. Lopez and C. Caltagirone},

url = {<Go to ISI>://WOS:000745038000010},

doi = {10.1016/j.jinorgbio.2021.111520},

issn = {0162-0134},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {222},

note = {Lachowicz, Joanna, I Todde, Debora Aberamchuk, Krystsina Picci, Giacomo Murgia, Sergio Nurchi, Valeria M. Klepka, Marcin Kalinowska, Diana Dalla Torre, Gabriele Mujika, Joni Lopez, Xabier Caltagirone, Claudia 

Torre, Gabriele Dalla/O-8849-2019; Lopez, Xabier/G-5690-2015; Klepka, Marcin T/A-9911-2012; Kalinowska, Diana/V-5711-2017 

Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Klepka, Marcin T/0000-0002-0455-0726; Kalinowska, Diana/0000-0003-4761-8329 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN349,

title = {Mechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO2C12(DMF)(2)},

author = {J. Lanuza and A. Sanchez-Gonzalez and N. A. G. Bandeira and X. Lopez and A. Gil},

url = {<Go to ISI>://WOS:000682991300035},

doi = {10.1021/acs.inorgchem.1c01088},

issn = {0020-1669},

year  = {2021},

date = {2021-01-01},

journal = {Inorganic Chemistry},

volume = {60},

number = {15},

pages = {11177-11191},

note = {Lanuza, Jose Sanchez-Gonzalez, Angel Bandeira, Nuno A. G. Lopez, Xabier Gil, Adria 

Sanchez-Gonzalez, Angel/IAR-1746-2023; Bandeira, Nuno A. G./B-6399-2012; Lopez, Xabier/G-5690-2015; Lanuza, Jose/C-9704-2019; Gil-Mestres, Adria/C-6383-2014 

Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Bandeira, Nuno A. G./0000-0002-5754-7328; Lopez, Xabier/0000-0002-2711-3588; Lanuza, Jose/0000-0002-2848-7207; Gil-Mestres, Adria/0000-0002-7161-980X 

1520-510x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN351,

title = {Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis**},

author = {F. F. Martins and A. Sanchez-Gonzalez and J. Lanuza and H. N. Miras and X. Lopez and N. A. Bandeira and A. Gil},

url = {<Go to ISI>://WOS:000656608300001},

doi = {10.1002/chem.202004989},

issn = {0947-6539},

year  = {2021},

date = {2021-01-01},

journal = {Chemistry-a European Journal},

volume = {27},

number = {35},

pages = {8977-8984},

note = {Martins, Frederico F. Sanchez-Gonzalez, Angel Lanuza, Jose Miras, Haralampos N. Lopez, Xabier Bandeira, Nuno A. Gil, Adria 

Lopez, Xabier/G-5690-2015; Sanchez-Gonzalez, Angel/IAR-1746-2023; Sanchez-Gonzalez, Angel/AAU-6148-2021; Miras, Haralampos N./C-6345-2014; Bandeira, Nuno A. G./B-6399-2012; Gil-Mestres, Adria/C-6383-2014 

Lopez, Xabier/0000-0002-2711-3588; Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Miras, Haralampos N./0000-0002-0086-5173; Bandeira, Nuno A. G./0000-0002-5754-7328; Gil-Mestres, Adria/0000-0002-7161-980X; Martins, Frederico/0000-0003-1458-2526 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN347,

title = {Markov state models from hierarchical density-based assignment},

author = {I. Mitxelena and X. Lopez and D. Sancho},

url = {<Go to ISI>://WOS:000680138500013},

doi = {10.1063/5.0056748},

issn = {0021-9606},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Chemical Physics},

volume = {155},

number = {5},

note = {Mitxelena, Ion Lopez, Xabier de Sancho, David 

De Sancho, David/C-4995-2009; Lopez, Xabier/G-5690-2015 

De Sancho, David/0000-0002-8985-2685; Lopez, Xabier/0000-0002-2711-3588; MITXELENA, ION/0000-0003-1064-5139 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN348,

title = {New Insights on the Interaction of Phenanthroline Based Ligands and Metal Complexes and Polyoxometalates with Duplex DNA and G-Quadruplexes},

author = {A. Sanchez-Gonzalez and N. A. G. Bandeira and I. O. Luzuriaga and F. F. Martins and S. Elleuchi and K. Jarraya and J. Lanuza and X. Lopez and M. J. Calhorda and A. Gil},

url = {<Go to ISI>://WOS:000689891800001},

doi = {10.3390/molecules26164737},

year  = {2021},

date = {2021-01-01},

journal = {Molecules},

volume = {26},

number = {16},

note = {Sanchez-Gonzalez, Angel Bandeira, Nuno A. G. Ortiz de Luzuriaga, Iker Martins, Frederico F. Elleuchi, Sawssen Jarraya, Khaled Lanuza, Jose Lopez, Xabier Calhorda, Maria Jose Gil, Adria 

Sanchez-Gonzalez, Angel/IAR-1746-2023; Calhorda, Maria Jose'/O-8215-2015; Lopez, Xabier/G-5690-2015; Bandeira, Nuno A. G./B-6399-2012; Ortiz de Luzuriaga, Iker/A-8392-2019; Lanuza, Jose/C-9704-2019 

Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Calhorda, Maria Jose'/0000-0002-6872-3569; Lopez, Xabier/0000-0002-2711-3588; Bandeira, Nuno A. G./0000-0002-5754-7328; Martins, Frederico/0000-0003-1458-2526; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472; Lanuza, Jose/0000-0002-2848-7207 

1420-3049},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN355,

title = {Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands},

author = {S. Elleuchi and I. O. Luzuriaga and A. Sanchez-Gonzalez and X. Lopez and K. Jarraya and M. J. Calhorda and A. Gil},

url = {<Go to ISI>://WOS:000570979900090},

doi = {10.1021/acs.inorgchem.0c01793},

issn = {0020-1669},

year  = {2020},

date = {2020-01-01},

journal = {Inorganic Chemistry},

volume = {59},

number = {17},

pages = {12711-12721},

note = {Elleuchi, Sawssen Ortiz de Luzuriaga, Iker Sanchez-Gonzalez, Angel Lopez, Xabier Jarraya, Khaled Calhorda, Maria Jose Gil, Adria 

Lopez, Xabier/G-5690-2015; Sanchez-Gonzalez, Angel/AAU-6148-2021; Calhorda, Maria Jose'/O-8215-2015; Sanchez-Gonzalez, Angel/IAR-1746-2023; Ortiz de Luzuriaga, Iker/A-8392-2019; Gil-Mestres, Adria/C-6383-2014 

Lopez, Xabier/0000-0002-2711-3588; Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Calhorda, Maria Jose'/0000-0002-6872-3569; Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472; Gil-Mestres, Adria/0000-0002-7161-980X 

1520-510x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN354,

title = {How is silicic acid transported in plants?},

author = {C. Exley and G. Guerriero and X. Lopez},

url = {<Go to ISI>://WOS:000572112300016},

doi = {10.1007/s12633-019-00360-w},

issn = {1876-990X},

year  = {2020},

date = {2020-01-01},

journal = {Silicon},

volume = {12},

number = {11},

pages = {2641-2645},

note = {Exley, Christopher Guerriero, Gea Lopez, Xabier 

Guerriero, Gea/B-4883-2013; Lopez, Xabier/G-5690-2015 

Guerriero, Gea/0000-0001-6586-6997; Lopez, Xabier/0000-0002-2711-3588; Exley, Christopher/0000-0002-5116-7607 

1876-9918},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN356,

title = {Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation},

author = {R. Grande-Aztatzi and E. Formoso and J. I. Mujika and D. Sancho and X. Lopez},

url = {<Go to ISI>://WOS:000564741300006},

doi = {10.1016/j.jinorgbio.2020.111169},

issn = {0162-0134},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {210},

note = {Grande-Aztatzi, Rafael Formoso, Elena Mujika, Jon, I de Sancho, David Lopez, Xabier 

Grande-Aztatzi, Rafael/G-4660-2015; Lopez, Xabier/G-5690-2015; De Sancho, David/C-4995-2009; Formoso, Elena/E-6834-2010 

Grande-Aztatzi, Rafael/0000-0002-1919-4883; Lopez, Xabier/0000-0002-2711-3588; De Sancho, David/0000-0002-8985-2685; Formoso, Elena/0000-0002-7106-3717 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN359,

title = {Flavin Bioorthogonal Photocatalysis Toward Platinum Substrates},

author = {J. Gurruchaga-Pereda and V. Martinez-Martinez and E. Rezabal and X. Lopez and C. Garino and F. Mancin and A. L. Cortajarena and L. Salassa},

url = {<Go to ISI>://WOS:000506725100022},

doi = {10.1021/acscatal.9b02863},

issn = {2155-5435},

year  = {2020},

date = {2020-01-01},

journal = {Acs Catalysis},

volume = {10},

number = {1},

pages = {187-196},

note = {Gurruchaga-Pereda, Juan Martinez-Martinez, Virginia Rezabal, Elixabete Lopez, Xabier Garino, Claudio Mancin, Fabrizio Cortajarena, Aitziber L. Salassa, Luca 

Mancin, Fabrizio/A-5746-2008; Lopez, Xabier/G-5690-2015; Garino, Claudio/AAT-2089-2021; Garino, Claudio/B-5669-2014; Martinez-Martinez, Virginia/L-5440-2013; Salassa, Luca/M-7300-2014; Cortajarena, Aitziber/J-6202-2012 

Mancin, Fabrizio/0000-0003-0786-0364; Lopez, Xabier/0000-0002-2711-3588; Garino, Claudio/0000-0002-7854-6076; Garino, Claudio/0000-0002-7854-6076; Martinez-Martinez, Virginia/0000-0001-7551-3714; Salassa, Luca/0000-0002-2112-9095; REZABAL ASTIGARRAGA, ELIXABETE/0000-0003-0397-6140; Gurruchaga-Pereda, Juan/0009-0005-6646-7943; Cortajarena, Aitziber/0000-0002-5331-114X},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN358,

title = {Metal self-assembly mimosine peptides with enhanced antimicrobial activity: towards a new generation of multitasking chelating agents},

author = {J. I. Lachowicz and G. Dalla Torre and R. Cappai and E. Randaccio and V. M. Nurchi and R. Bachor and Z. Szewczuk and L. Jaremko and M. Jaremko and M. B. Pisano and S. Cosentino and G. Orru and A. Ibba and J. Mujika and X. Lopez},

url = {<Go to ISI>://WOS:000527534400011},

doi = {10.1039/c9dt04545g},

issn = {1477-9226},

year  = {2020},

date = {2020-01-01},

journal = {Dalton Transactions},

volume = {49},

number = {9},

pages = {2862-2879},

note = {Lachowicz, Joanna Izabela Dalla Torre, Gabriele Cappai, Rosita Randaccio, Enrico Nurchi, Valeria M. Bachor, Remigiusz Szewczuk, Zbigniew Jaremko, Lukasz Jaremko, Mariusz Pisano, Maria Barbara Cosentino, Sofia Orru, Germano Ibba, Antonella Mujika, Joni Lopez, Xabier 

Torre, Gabriele Dalla/O-8849-2019; Lopez, Xabier/G-5690-2015; Jaremko, Lukasz/A-3101-2009; Szewczuk, Zbigniew/A-2243-2013; Jaremko, Lukasz/GQB-5017-2022; lachowicz, joanna/AAR-7338-2021; Bachor, Remigiusz/AAD-8830-2019; Lachowicz, Joanna Izabela/A-8687-2013; Nurchi, Valeria Marina/E-6216-2013 

Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Jaremko, Lukasz/0000-0001-7684-9359; Bachor, Remigiusz/0000-0003-1247-8709; Jaremko, Mariusz/0000-0002-0787-702X; Szewczuk, Zbigniew/0000-0001-5884-9363; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Nurchi, Valeria Marina/0000-0002-4004-1988; Poulson, Benjamin Gabriel/0000-0001-8149-9023 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN357,

title = {Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin},

author = {D. J. Reilley and J. T. Fuller and M. R. Nechay and M. Victor and W. Li and J. D. Ruberry and J. I. Mujika and X. Lopez and A. N. Alexandrova},

url = {<Go to ISI>://WOS:000541914500012},

doi = {10.1016/j.bpj.2020.05.006},

issn = {0006-3495},

year  = {2020},

date = {2020-01-01},

journal = {Biophysical Journal},

volume = {118},

number = {12},

pages = {2979-2988},

note = {Reilley, David J. Fuller, Jack T. Nechay, Michael R. Victor, Marie Li, Wei Ruberry, Josiah D. Mujika, Jon, I Lopez, Xabier Alexandrova, Anastassia N. 

Lopez, Xabier/G-5690-2015 

Lopez, Xabier/0000-0002-2711-3588; Li, Wei/0000-0002-2945-4845 

1542-0086},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN361,

title = {The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?},

author = {G. Dalla Torre and J. I. Mujika and J. I. Lachowicz and M. J. Ramos and X. Lopez},

url = {<Go to ISI>://WOS:000472449300015},

doi = {10.1039/c8dt04216k},

issn = {1477-9226},

year  = {2019},

date = {2019-01-01},

journal = {Dalton Transactions},

volume = {48},

number = {18},

pages = {6003-6018},

note = {Dalla Torre, Gabriele Mujika, Jon, I Izabela Lachowicz, Joanna Ramos, Maria J. Lopez, Xabier 

Ramos, Maria J/D-6183-2013; Torre, Gabriele Dalla/O-8849-2019; lachowicz, joanna/AAR-7338-2021; Torre, Gabriele Dalla/T-3733-2017; Lopez, Xabier/G-5690-2015; Lachowicz, Joanna Izabela/A-8687-2013; Mujika, Jon/H-7132-2012 

Ramos, Maria J/0000-0002-7554-8324; Torre, Gabriele Dalla/0000-0002-9652-9659; Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Mujika, Jon/0000-0002-4584-7497 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN360,

title = {Silicic acid: The omniscient molecule},

author = {C. Exley and G. Guerriero and X. Lopez},

url = {<Go to ISI>://WOS:000460628600044},

doi = {10.1016/j.scitotenv.2019.02.197},

issn = {0048-9697},

year  = {2019},

date = {2019-01-01},

journal = {Science of the Total Environment},

volume = {665},

pages = {432-437},

note = {Exley, Christopher Guerriero, Gea Lopez, Xabier 

Guerriero, Gea/B-4883-2013; Lopez, Xabier/G-5690-2015 

Guerriero, Gea/0000-0001-6586-6997; Lopez, Xabier/0000-0002-2711-3588; Exley, Christopher/0000-0002-5116-7607 

1879-1026},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN362,

title = {Does phosphorylation increase the binding affinity of aluminum? A computational study on the aluminum interaction with serine and O-phosphoserine},

author = {E. Formoso and R. Grande-Aztatzi and X. Lopez},

url = {<Go to ISI>://WOS:000458344000005},

doi = {10.1016/j.jinorgbio.2018.12.004},

issn = {0162-0134},

year  = {2019},

date = {2019-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {192},

pages = {33-44},

note = {Formoso, Elena Grande-Aztatzi, Rafael Lopez, Xabier 

Formoso, Elena/E-6834-2010; Grande-Aztatzi, Rafael/G-4660-2015; Lopez, Xabier/G-5690-2015 

Formoso, Elena/0000-0002-7106-3717; Grande-Aztatzi, Rafael/0000-0002-1919-4883; Lopez, Xabier/0000-0002-2711-3588 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN296,

title = {Performance of the NOF-MP2 method in hydrogen abstraction reactions},

author = {X. Lopez and M. Piris},

url = {<Go to ISI>://WOS:000471069400001},

doi = {10.1007/s00214-019-2475-5},

issn = {1432-881X},

year  = {2019},

date = {2019-01-01},

journal = {Theoretical Chemistry Accounts},

volume = {138},

number = {7},

note = {Lopez, Xabier Piris, Mario 

Piris, Mario/E-7406-2010; Lopez, Xabier/G-5690-2015 

Piris, Mario/0000-0003-0222-2953; Lopez, Xabier/0000-0002-2711-3588 

1432-2234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN363,

title = {In silico design of mimosine containing peptides as new efficient chelators of aluminum},

author = {J. I. Mujika and G. Dalla Torre and J. I. Lachowicz and X. Lopez},

url = {<Go to ISI>://WOS:000462646000014},

doi = {10.1039/c8ra10139f},

issn = {2046-2069},

year  = {2019},

date = {2019-01-01},

journal = {Rsc Advances},

volume = {9},

number = {14},

pages = {7688-7697},

note = {Mujika, J., I Dalla Torre, G. Lachowicz, J., I Lopez, X. 

Torre, Gabriele Dalla/O-8849-2019; lachowicz, joanna/AAR-7338-2021; Torre, Gabriele Dalla/T-3733-2017; Lopez, Xabier/G-5690-2015; Lachowicz, Joanna Izabela/A-8687-2013; Mujika, Jon/H-7132-2012 

Torre, Gabriele Dalla/0000-0002-9652-9659; Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Mujika, Jon/0000-0002-4584-7497},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN16,

title = {The Coulomb Hole of the Ne Atom},

author = {M. Rodriguez-Mayorga and E. Ramos-Cordoba and X. Lopez and M. Sola and J. M. Ugalde and E. Matito},

url = {<Go to ISI>://WOS:000472717000004},

doi = {10.1002/open.201800235},

issn = {2191-1363},

year  = {2019},

date = {2019-01-01},

journal = {Chemistryopen},

volume = {8},

number = {4},

pages = {411-417},

note = {Rodriguez-Mayorga, Mauricio Ramos-Cordoba, Eloy Lopez, Xabier Sola, Miquel Ugalde, Jesus M. Matito, Eduard 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Ramos-Cordoba, Eloy/D-2830-2013; Rodriguez Mayorga, Mauricio/AHB-2658-2022; Matito, Eduard/A-6532-2009; Solà, Miquel/A-6155-2009 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Ramos-Cordoba, Eloy/0000-0002-6558-7821; Rodriguez Mayorga, Mauricio/0000-0003-0869-9787; Matito, Eduard/0000-0001-6895-4562; Solà, Miquel/0000-0002-1917-7450},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN17,

title = {Methane activation by alternant N2O2 (center dot+) and N2S2 (center dot+) cluster radical cations},

author = {E. N. Szlapa and X. Lopez and J. M. Ugalde},

url = {<Go to ISI>://WOS:000457635000009},

doi = {10.1016/j.ijms.2018.12.015},

issn = {1387-3806},

year  = {2019},

date = {2019-01-01},

journal = {International Journal of Mass Spectrometry},

volume = {438},

pages = {72-77},

note = {Szlapa, Ewa N. Lopez, Xabier Ugalde, Jesus M. 

Lopez, Xabier/G-5690-2015; Szlapa, Ewa/W-3768-2019; Ugalde, Jesus/M-2771-2014 

Lopez, Xabier/0000-0002-2711-3588; Szlapa, Ewa/0000-0001-6866-7045; Ugalde, Jesus/0000-0001-8980-9751 

1873-2798},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN364,

title = {Tuning the affinity of catechols and salicylic acids towards Al(III): characterization of Al-chelator interactions},

author = {G. Dalla Torre and J. I. Mujika and E. Formoso and E. Matito and M. J. Ramos and X. Lopez},

url = {<Go to ISI>://WOS:000444190500005},

doi = {10.1039/c8dt01341a},

issn = {1477-9226},

year  = {2018},

date = {2018-01-01},

journal = {Dalton Transactions},

volume = {47},

number = {29},

pages = {9592-9607},

note = {Dalla Torre, Gabriele Mujika, Jon I. Formoso, Elena Matito, Eduard Ramos, Maria J. Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Formoso, Elena/E-6834-2010; Matito, Eduard/A-6532-2009; Torre, Gabriele Dalla/O-8849-2019; Torre, Gabriele Dalla/T-3733-2017; Ramos, Maria J/D-6183-2013; Mujika, Jon/H-7132-2012 

Lopez, Xabier/0000-0002-2711-3588; Formoso, Elena/0000-0002-7106-3717; Matito, Eduard/0000-0001-6895-4562; Torre, Gabriele Dalla/0000-0002-9652-9659; Torre, Gabriele Dalla/0000-0002-9652-9659; Ramos, Maria J/0000-0002-7554-8324; Mujika, Jon/0000-0002-4584-7497 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN365,

title = {Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case},

author = {J. I. Mujika and G. Dalla Torre and X. Lopez},

url = {<Go to ISI>://WOS:000439173700070},

doi = {10.1039/c8cp02962h},

issn = {1463-9076},

year  = {2018},

date = {2018-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {20},

number = {23},

pages = {16256-16265},

note = {Mujika, Jon I. Dalla Torre, Gabriele Lopez, Xabier 

Torre, Gabriele Dalla/O-8849-2019; Lopez, Xabier/G-5690-2015; Torre, Gabriele Dalla/T-3733-2017; Mujika, Jon/H-7132-2012 

Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Torre, Gabriele Dalla/0000-0002-9652-9659; Mujika, Jon/0000-0002-4584-7497 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN366,

title = {Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions},

author = {J. I. Mujika and G. D. Torre and E. Formoso and R. Grande-Aztatzi and S. J. Grabowski and C. Exley and X. Lopez},

url = {<Go to ISI>://WOS:000428599900013},

doi = {10.1016/j.jinorgbio.2017.10.014},

issn = {0162-0134},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {181},

pages = {111-116},

note = {Mujika, Jon I. Dalla Torre, Gabriele Formoso, Elena Grande-Aztatzi, Rafael Grabowski, Slawomir J. Exley, Christopher Lopez, Xabier 

12th Keele Meeting on Aluminium (Keele) - Living in the Aluminium Age 

Mar 04-08, 2017 

Vancouver, CANADA 

Torre, Gabriele Dalla/T-3733-2017; Grande-Aztatzi, Rafael/G-4660-2015; Grabowski, Slawomir J/N-3119-2014; Formoso, Elena/E-6834-2010; Lopez, Xabier/G-5690-2015; Torre, Gabriele Dalla/O-8849-2019; Mujika, Jon/H-7132-2012 

Torre, Gabriele Dalla/0000-0002-9652-9659; Grande-Aztatzi, Rafael/0000-0002-1919-4883; Formoso, Elena/0000-0002-7106-3717; Lopez, Xabier/0000-0002-2711-3588; Torre, Gabriele Dalla/0000-0002-9652-9659; Exley, Christopher/0000-0002-5116-7607; Mujika, Jon/0000-0002-4584-7497 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN113,

title = {Electron-Pair Distribution in Chemical Bond Formation},

author = {M. Rodriguez-Mayorga and M. Via-Nadal and M. Sola and J. M. Ugalde and X. Lopez and E. Matito},

url = {<Go to ISI>://WOS:000426221000010},

doi = {10.1021/acs.jpca.7b12556},

issn = {1089-5639},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Physical Chemistry A},

volume = {122},

number = {7},

pages = {1916-+},

note = {Rodriguez-Mayorga, M. Via-Nadal, M. Sola, M. Ugalde, J. M. Lopez, X. Matito, E. 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Solà, Miquel/A-6155-2009; Matito, Eduard/A-6532-2009; Rodriguez Mayorga, Mauricio/AHB-2658-2022 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Solà, Miquel/0000-0002-1917-7450; Matito, Eduard/0000-0001-6895-4562; Rodriguez Mayorga, Mauricio/0000-0003-0869-9787 

1520-5215},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN368,

title = {Riboflavin as a bioorthogonal photocatalyst for the activation of a Pt-IV prodrug},

author = {S. Alonso-de Castro and E. Ruggiero and A. Ruiz-de-Angulo and E. Rezabal and J. C. Mareque-Rivas and X. Lopez and F. Lopez-Gallego and L. Salassa},

url = {<Go to ISI>://WOS:000402384900055},

doi = {10.1039/c7sc01109a},

issn = {2041-6520},

year  = {2017},

date = {2017-01-01},

journal = {Chemical Science},

volume = {8},

number = {6},

pages = {4619-4625},

note = {Alonso-de Castro, Silvia Ruggiero, Emmanuel Ruiz-de-Angulo, Ane Rezabal, Elixabete Mareque-Rivas, Juan C. Lopez, Xabier Lopez-Gallego, Fernando Salassa, Luca 

Castro, Silvia Alonso-de/AAA-5260-2020; Salassa, Luca/M-7300-2014; Rivas, Juan Mareque/M-6171-2014; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Lopez, Xabier/G-5690-2015; de Angulo, Ane Ruiz/I-3867-2016; Gallego, Fernando López/D-3462-2014; biomaGUNE, CIC/J-9136-2014 

Salassa, Luca/0000-0002-2112-9095; Rivas, Juan Mareque/0000-0002-7405-3338; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Lopez, Xabier/0000-0002-2711-3588; de Angulo, Ane Ruiz/0000-0001-6581-4038; Gallego, Fernando López/0000-0003-0031-1880; Alonso-de Castro, Silvia/0000-0001-5261-8839; biomaGUNE, CIC/0000-0001-7690-0660 

2041-6539},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN369,

title = {A computational study on interaction of aluminum with D-glucose 6-phosphate for various stoichiometries},

author = {E. Formoso and X. Lopez},

url = {<Go to ISI>://WOS:000393754100063},

doi = {10.1039/c6ra27037a},

year  = {2017},

date = {2017-01-01},

journal = {Rsc Advances},

volume = {7},

number = {10},

pages = {6064-6079},

note = {Formoso, Elena Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Formoso, Elena/E-6834-2010 

Lopez, Xabier/0000-0002-2711-3588; Formoso, Elena/0000-0002-7106-3717 

2046-2069},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN367,

title = {Unveiling the Catalytic Role of B-Block Histidine in the N-S Acyl Shift Step of Protein Splicing},

author = {J. I. Mujika and X. Lopez},

url = {<Go to ISI>://WOS:000408598300006},

doi = {10.1021/acs.jpcb.7b04276},

issn = {1520-6106},

year  = {2017},

date = {2017-01-01},

journal = {Journal of Physical Chemistry B},

volume = {121},

number = {33},

pages = {7786-7796},

note = {Mujika, J. I. Lopez, X. 

Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012 

Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN23,

title = {Elucidating the 3D structures of Al(III)-A beta complexes: a template free strategy based on the pre-organization hypothesis},

author = {J. I. Mujika and J. R. G. Pedregal and X. Lopez and J. M. Ugalde and L. Rodriguez-Santiago and M. Sodupe and J. D. Marechal},

url = {<Go to ISI>://WOS:000404617300040},

doi = {10.1039/c7sc01296a},

issn = {2041-6520},

year  = {2017},

date = {2017-01-01},

journal = {Chemical Science},

volume = {8},

number = {7},

pages = {5041-5049},

note = {Mujika, Jon I. Rodriguez-Guerra Pedregal, Jaime Lopez, Xabier Ugalde, Jesus M. Rodriguez-Santiago, Luis Sodupe, Mariona Marechal, Jean-Didier 

Lopez, Xabier/G-5690-2015; Sodupe, Mariona/E-9352-2013; Rodriguez-Santiago, Luis/K-7029-2013; Maréchal, Jean-Didier P/A-8936-2012; Ugalde, Jesus/M-2771-2014; Pedregal, Jaime Rodríguez-Guerra/J-3127-2019; Mujika, Jon/H-7132-2012 

Lopez, Xabier/0000-0002-2711-3588; Sodupe, Mariona/0000-0003-0276-0524; Rodriguez-Santiago, Luis/0000-0003-4983-4228; Maréchal, Jean-Didier P/0000-0002-8344-9043; Ugalde, Jesus/0000-0001-8980-9751; Pedregal, Jaime Rodríguez-Guerra/0000-0001-8974-1566; Mujika, Jon/0000-0002-4584-7497 

2041-6539},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN22,

title = {Photosensitization mechanism of Cu(II) porphyrinst},

author = {J. Uranga and J. M. Matxain and X. Lopez and J. M. Ugalde and D. Casanova},

url = {<Go to ISI>://WOS:000407763700023},

doi = {10.1039/c7cp03319b},

issn = {1463-9076},

year  = {2017},

date = {2017-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {19},

number = {31},

pages = {20533-20540},

note = {Uranga, Jon Matxain, Jon M. Lopez, Xabier Ugalde, Jesus M. Casanova, David 

Casanova, David/F-9752-2011; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015; Uranga, Jon/ABC-3945-2021; Ugalde, Jesus/M-2771-2014 

Casanova, David/0000-0002-8893-7089; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588; Uranga, Jon/0000-0002-1256-6656; Ugalde, Jesus/0000-0001-8980-9751 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}