Biblio

Glutaryl-CoA dehydrogenase deficiency in Spain: evidence of two groups of patients, genetically, and biochemically distinct., Busquets, C, Merinero B, Christensen E, Gelpí Josep-Lluis, Campistol J, Pineda M, Fernández-Alvarez E, Prats J M., Sans A, Arteaga R, et al. , Pediatr Res, 2000 Sep, Volume 48, p.315-22, (2000)

High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations, Suriñach, Aristarc, Hospital Adam, Westermaier Yvonne, Jordá Luis, Orozco-Ruiz Sergi, Beltrán Daniel, Colizzi Francesco, Andrio Pau, Soliva Robert, Municoy Martí, et al. , Journal of Chemical Information and Modeling, 12/2022, Volume In press, (2022)

A hybrid all-atom/coarse grain model for multiscale simulations of DNA, Machado, Matías Rodrigo, Dans Pablo Daniel, and Pantano Sergio , Physical Chemistry Chemical Physics, Volume 13, Number 40, p.18134–18144, (2011)

Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient., Muñoz-Muriedas, Jordi, Perspicace Samantha, Bech Nuria, Guccione Salvatore, Orozco Modesto, and F Luque Javier , J Comput Aided Mol Des, 2005 Jun, Volume 19, p.401-19, (2005)

A hydrophobic similarity analysis of solvation effects on nucleic acid bases., Muñoz-Muriedas, Jordi, Barril Xavier, López José María, Orozco Modesto, and Luque Francisco Javier , J Mol Model, 2007 Feb, Volume 13, p.357-65, (2007)

Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index., Muñoz, J, Barril X, Hernández B, Orozco Modesto, and F Luque Javier , J Comput Chem, 2002 Apr 15, Volume 23, p.554-63, (2002)

Identification of risk loci for Crohn’s disease phenotypes using a genome-wide association study, Alonso, Arnald, Domènech Eugeni, Julià Antonio, Panés Julián, García-Sánchez Valle, Mateu Pilar Nos, Gutiérrez Ana, Gomollón Fernando, Mendoza Juan L., Garcia-Planella Esther, et al. , Gastroenterology, 2015 Apr, Volume 148, p.794-805, (2015)

Identification of risk loci for Crohn’s disease phenotypes using a genome-wide association study, Alonso, Arnald, Domènech Eugeni, Julià Antonio, Panés Julián, García-Sánchez Valle, Mateu Pilar Nos, Gutiérrez Ana, Gomollón Fernando, Mendoza Juan L., Garcia-Planella Esther, et al. , Gastroenterology, 2015 Apr, Volume 148, p.794-805, (2015)

Identification of risk loci for Crohn’s disease phenotypes using a genome-wide association study, Alonso, Arnald, Domènech Eugeni, Julià Antonio, Panés Julián, García-Sánchez Valle, Mateu Pilar Nos, Gutiérrez Ana, Gomollón Fernando, Mendoza Juan L., Garcia-Planella Esther, et al. , Gastroenterology, 2015 Apr, Volume 148, p.794-805, (2015)

Identification of risk loci for Crohn’s disease phenotypes using a genome-wide association study, Alonso, Arnald, Domènech Eugeni, Julià Antonio, Panés Julián, García-Sánchez Valle, Mateu Pilar Nos, Gutiérrez Ana, Gomollón Fernando, Mendoza Juan L., Garcia-Planella Esther, et al. , Gastroenterology, 2015 Apr, Volume 148, p.794-805, (2015)

Identification of risk loci for Crohn’s disease phenotypes using a genome-wide association study, Alonso, Arnald, Domènech Eugeni, Julià Antonio, Panés Julián, García-Sánchez Valle, Mateu Pilar Nos, Gutiérrez Ana, Gomollón Fernando, Mendoza Juan L., Garcia-Planella Esther, et al. , Gastroenterology, 2015 Apr, Volume 148, p.794-805, (2015)

Identification of risk loci for Crohn’s disease phenotypes using a genome-wide association study, Alonso, Arnald, Domènech Eugeni, Julià Antonio, Panés Julián, García-Sánchez Valle, Mateu Pilar Nos, Gutiérrez Ana, Gomollón Fernando, Mendoza Juan L., Garcia-Planella Esther, et al. , Gastroenterology, 2015 Apr, Volume 148, p.794-805, (2015)

i-Motif folding intermediates with zero-nucleotide loops are trapped by 2′-fluoroarabinocytidine via F···H and O···H hydrogen bonds, El-Khoury, Roberto, Macaluso Veronica, Hennecker Christopher, Mittermaier Anthony K., Orozco Modesto, González Carlos, Garavís Miguel, and Damha Masad J. , Communications Chemistry, 02/2023, Volume 6, Issue 1, p.31, (2023)

i-Motif folding intermediates with zero-nucleotide loops are trapped by 2′-fluoroarabinocytidine via F···H and O···H hydrogen bonds, El-Khoury, Roberto, Macaluso Veronica, Hennecker Christopher, Mittermaier Anthony K., Orozco Modesto, González Carlos, Garavís Miguel, and Damha Masad J. , Communications Chemistry, 02/2023, Volume 6, Issue 1, p.31, (2023)

Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs, Kotev, Martin, Manuel-Manresa Pilar, Hernando Elsa, Soto-Cerrato Vanessa, Orozco Modesto, Quesada Roberto, Pérez-Tomás Ricardo, and Guallar Victor , Journal of Chemical Information and Modeling, 08/2017, (2017)

Isoform-specific determinants in the HP1 binding to histone 3: insights from molecular simulations, Machado, Matias R., Dans Pablo Daniel, and Pantano Sergio , Amino acids, Volume 38, Number 5, p.1571–1581, (2010)

Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N., Bidon-Chanal, Axel, Martí Marcelo A., Crespo Alejandro, Milani Mario, Orozco Modesto, Bolognesi Martino, F Luque Javier, and Estrin Darío A. , Proteins, 2006 Aug 1, Volume 64, p.457-64, (2006)

Ligand-induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin-N., Bidon-Chanal, Axel, Martí Marcelo A., Crespo Alejandro, Milani Mario, Orozco Modesto, Bolognesi Martino, F Luque Javier, and Estrin Darío A. , Proteins, 2006 Aug 1, Volume 64, p.457-64, (2006)

Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: a key to allosteric behavior of this class of enzymes?, Ivanov, Igor, Shang Weifeng, Toledo Lea, Masgrau Laura, Svergun Dmitri I., Stehling Sabine, Gómez Hansel, Di Venere Almerinda, Mei Giampiero, Lluch José M., et al. , Proteins, 2012 Mar, Volume 80, p.703-12, (2012)

Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: a key to allosteric behavior of this class of enzymes?, Ivanov, Igor, Shang Weifeng, Toledo Lea, Masgrau Laura, Svergun Dmitri I., Stehling Sabine, Gómez Hansel, Di Venere Almerinda, Mei Giampiero, Lluch José M., et al. , Proteins, 2012 Mar, Volume 80, p.703-12, (2012)

Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?, Morreale, Antonio, de la Cruz Xavier, Meyer Tim, Gelpí Josep-Lluis, F Luque Javier, and Orozco Modesto , Proteins, 2004 Nov 15, Volume 57, p.458-67, (2004)

Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?, Morreale, Antonio, de la Cruz Xavier, Meyer Tim, Gelpí Josep-Lluis, F Luque Javier, and Orozco Modesto , Proteins, 2004 Nov 15, Volume 57, p.458-67, (2004)

MiOS, an integrated imaging and computational strategy to model gene folding with nucleosome resolution, Neguembor, Maria Victoria, Arcon Juan Pablo, Buitrago Diana, Lema Rafael, Walther Jurgen, Garate Ximena, Martin Laura, Romero Pablo, Abed Jumana AlHaj, Gut Marta, et al. , Nat Struct Mol Biol , 10/2022, Volume in press, (2022)

MoDEL (Molecular Dynamics Extended Library): a database of atomistic molecular dynamics trajectories., Meyer, Tim, D’Abramo Marco, Hospital Adam, Rueda Manuel, Ferrer-Costa Carles, Pérez Alberto, Carrillo Oliver, Camps Jordi, Fenollosa Carles, Repchevsky Dmitry, et al. , Structure, 2010 Nov 10, Volume 18, p.1399-409, (2010)

Modulation of drug cytotoxicity by reintroduction of wild-type p53 gene (Ad5CMV-p53) in human pancreatic cancer., Cascalló, M, Calbó J, Gelpí J L., and Mazo A , Cancer Gene Ther, 2000 Apr, Volume 7, p.545-56, (2000)

Molecular basis of Arginine and Lysine DNA sequence-dependent thermo-stability modulation, Martin, Benjamin, Dans Pablo D., Wieczór Milosz, Villegas Núria, Brun-Heath Isabelle, Battistini Federica, Terrazas Montserrat, and Orozco Modesto , PLoS computational biology, 01/2022, Volume 18, Issue 1, p.e1009749 - e1009749, (2022)

Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions, Arcon, Juan Pablo, Defelipe Lucas A., Modenutti Carlos P., López Elias D., Alvarez-Garcia Daniel, Barril Xavier, Turjanski Adrián G., and Martí Marcelo A. , Journal of Chemical Information and Modeling, 04/2017, Volume 57, Issue 4, p.846 - 863, (2017)

Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions, Arcon, Juan Pablo, Defelipe Lucas A., Modenutti Carlos P., López Elias D., Alvarez-Garcia Daniel, Barril Xavier, Turjanski Adrián G., and Martí Marcelo A. , Journal of Chemical Information and Modeling, 04/2017, Volume 57, Issue 4, p.846 - 863, (2017)

Molecular dynamics modelling of the interaction of a synthetic zinc-finger miniprotein with DNA, Rodriguez, Jessica, Battistini Federica, Learte-Aymamí Soraya, Orozco Modesto, and Mascareñas José L. , RSC Chemical Biology, 05/2023, p. - , (2023)

Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation., Fradera, Xavier, Márquez Manuel, Smith Bradley D., Orozco Modesto, and F Luque Javier , J Org Chem, 2003 Jun 13, Volume 68, p.4663-73, (2003)

Molecular Dynamics Study of Naturally Existing Cavity Couplings in Proteins, Barbany, Montserrat, Meyer Tim, Hospital Adam, Faustino Ignacio, D’Abramo Marco, Morata Jordi, Orozco Modesto, and de la Cruz Xavier , PLoS ONE, 2015/03/27, Volume 10, p.e0119978 -, (2015)

Molecular Dynamics Study of Naturally Existing Cavity Couplings in Proteins, Barbany, Montserrat, Meyer Tim, Hospital Adam, Faustino Ignacio, D’Abramo Marco, Morata Jordi, Orozco Modesto, and de la Cruz Xavier , PLoS ONE, 2015/03/27, Volume 10, p.e0119978 -, (2015)

Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer’s disease., Muñoz-Muriedas, J, Lopez J M., Orozco Modesto, and F Luque Javier , Curr Pharm Des, 2004, Volume 10, p.3131-40, (2004)

Mutation in KARS: A novel mechanism for severe anaphylaxis, Ribó, Pau, Guo Yanru, Aranda Juan, Ainsua-Enrich Erola, Navinés-Ferrer Arnau, Guerrero Mario, Pascal Mariona, de la Cruz Cinthia, Orozco Modesto, Muñoz-Cano Rosa, et al. , Journal of Allergy and Clinical Immunology, 05/2021, Volume 147, Issue 5, p.1855 - 1864.e9, (2021)

Mutation in KARS: A novel mechanism for severe anaphylaxis, Ribó, Pau, Guo Yanru, Aranda Juan, Ainsua-Enrich Erola, Navinés-Ferrer Arnau, Guerrero Mario, Pascal Mariona, de la Cruz Cinthia, Orozco Modesto, Muñoz-Cano Rosa, et al. , Journal of Allergy and Clinical Immunology, 05/2021, Volume 147, Issue 5, p.1855 - 1864.e9, (2021)

Mutations in JMJD1C are involved in Rett syndrome and intellectual disability., Sáez, Mauricio A., Fernández-Rodríguez Juana, Moutinho Catia, Sanchez-Mut Jose V., Gomez Antonio, Vidal Enrique, Petazzi Paolo, Szczesna Karolina, Lopez-Serra Paula, Lucariello Mario, et al. , Genet Med, 2016 Apr, Volume 18, Issue 4, p.378-85, (2016)

Mutations in JMJD1C are involved in Rett syndrome and intellectual disability., Sáez, Mauricio A., Fernández-Rodríguez Juana, Moutinho Catia, Sanchez-Mut Jose V., Gomez Antonio, Vidal Enrique, Petazzi Paolo, Szczesna Karolina, Lopez-Serra Paula, Lucariello Mario, et al. , Genet Med, 2016 Apr, Volume 18, Issue 4, p.378-85, (2016)

A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase., Albesa-Jové, David, Mendoza Fernanda, Rodrigo-Unzueta Ane, Gomollón-Bel Fernando, Cifuente Javier O., Urresti Saioa, Comino Natalia, Gómez Hansel, Romero-García Javier, Lluch José M., et al. , Angew Chem Int Ed Engl, 2015 Aug 17, Volume 54, p.9898-902, (2015)

A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase., Albesa-Jové, David, Mendoza Fernanda, Rodrigo-Unzueta Ane, Gomollón-Bel Fernando, Cifuente Javier O., Urresti Saioa, Comino Natalia, Gómez Hansel, Romero-García Javier, Lluch José M., et al. , Angew Chem Int Ed Engl, 2015 Aug 17, Volume 54, p.9898-902, (2015)

A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase., Albesa-Jové, David, Mendoza Fernanda, Rodrigo-Unzueta Ane, Gomollón-Bel Fernando, Cifuente Javier O., Urresti Saioa, Comino Natalia, Gómez Hansel, Romero-García Javier, Lluch José M., et al. , Angew Chem Int Ed Engl, 2015 Aug 17, Volume 54, p.9898-902, (2015)

Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps., Sponer, Jiri, Jurecka Petr, Marchán Ivan, F Luque Javier, Orozco Modesto, and Hobza Pavel , Chemistry, 2006 Mar 20, Volume 12, p.2854-65, (2006)

Non-coding recurrent mutations in chronic lymphocytic leukaemia., Puente, Xose S., Beà Sílvia, Valdés-Mas Rafael, Villamor Neus, Gutiérrez-Abril Jesús, Martín-Subero José I., Munar Marta, Rubio-Pérez Carlota, Jares Pedro, Aymerich Marta, et al. , Nature, 2015 Oct 22, Volume 526, p.519-24, (2015)

Non-coding recurrent mutations in chronic lymphocytic leukaemia., Puente, Xose S., Beà Sílvia, Valdés-Mas Rafael, Villamor Neus, Gutiérrez-Abril Jesús, Martín-Subero José I., Munar Marta, Rubio-Pérez Carlota, Jares Pedro, Aymerich Marta, et al. , Nature, 2015 Oct 22, Volume 526, p.519-24, (2015)

Non-coding recurrent mutations in chronic lymphocytic leukaemia., Puente, Xose S., Beà Sílvia, Valdés-Mas Rafael, Villamor Neus, Gutiérrez-Abril Jesús, Martín-Subero José I., Munar Marta, Rubio-Pérez Carlota, Jares Pedro, Aymerich Marta, et al. , Nature, 2015 Oct 22, Volume 526, p.519-24, (2015)

Partition of protein solvation into group contributions from molecular dynamics simulations., Morreale, Antonio, de la Cruz Xavier, Meyer Tim, Gelpí Josep-Lluis, F Luque Javier, and Orozco Modesto , Proteins, 2005 Jan 1, Volume 58, p.101-9, (2005)

Partition of protein solvation into group contributions from molecular dynamics simulations., Morreale, Antonio, de la Cruz Xavier, Meyer Tim, Gelpí Josep-Lluis, F Luque Javier, and Orozco Modesto , Proteins, 2005 Jan 1, Volume 58, p.101-9, (2005)

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling"., Klamt, Andreas, Mennucci Benedetta, Tomasi Jacopo, Barone Vincenzo, Curutchet Carles, Orozco Modesto, and F Luque Javier , Acc Chem Res, 2009 Apr 21, Volume 42, p.489-92; discussion 493-7, (2009)

pH-Dependent Capping Interactions Induce Large-Scale Structural Transitions in i-Motifs, Serrano-Chacón, Israel, Mir Bartomeu, Cupellini Lorenzo, Colizzi Francesco, Orozco Modesto, Escaja Núria, and González Carlos , Journal of the American Chemical Society, 02/2023, Volume 145, Issue 6, p.3696 - 3705, (2023)

Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case, Wieczór, Miłosz, Genna Vito, Aranda Juan, Badia Rosa M., Gelpí Josep Lluis, Gapsys Vytautas, de Groot Bert L., Lindahl Erik, Municoy Martí, Hospital Adam, et al. , WIREs Computational Molecular Science, 05/2022, Volume In Press, p.e1622, (2022)

Prevalent Sequences in the Human Genome Can Form Mini i-Motif Structures at Physiological pH, Mir, Bartomeu, Serrano Israel, Buitrago Diana, Orozco Modesto, Escaja Núria, and González Carlos , Journal of the American Chemical Society, 11/2017, Volume 139, Issue 40, p.13985 - 13988, (2017)