Biblio

Exploration of conformational transition pathways from coarse-grained simulations., Sfriso, Pedro, Hospital Adam, Emperador Agustí, and Orozco Modesto , Bioinformatics, 2013 Aug 15, Volume 29, p.1980-6, (2013)

Exploring early stages of the chemical unfolding of proteins at the proteome scale., Candotti, Michela, Pérez Alberto, Ferrer-Costa Carles, Rueda Manuel, Meyer Tim, Gelpí Josep-Lluis, and Orozco Modesto , PLoS Computational Biology, 2013/00/01, Volume 9, p.e1003393, (2013)

Functionalization of the 3’-ends of DNA and RNA strands with N-ethyl-N-coupled nucleosides: a promising approach to avoid 3’-exonuclease-catalyzed hydrolysis of therapeutic oligonucleotides., Terrazas, Montserrat, Alagia Adele, Faustino Ignacio, Orozco Modesto, and Eritja Ramon , Chembiochem, 2013 Mar 4, Volume 14, p.510-20, (2013)

A genome-wide association study on a southern European population identifies a new Crohn’s disease susceptibility locus at RBX1-EP300., Julià, Antonio, Domènech Eugeni, Ricart Elena, Tortosa Raül, García-Sánchez Valle, Gisbert Javier P., Mateu Pilar Nos, Gutiérrez Ana, Gomollón Fernando, Mendoza Juan Luís, et al. , Gut, 2013 Oct, Volume 62, p.1440-5, (2013)

High-throughput molecular dynamics simulations: toward a dynamic view of macromolecular structure, Hospital, Adam, and Gelpí Josep-Lluis , Wiley Interdisciplinary Reviews: Computational Molecular Science, Volume 3, p.364–377, (2013)

Improved nucleic acid descriptors for siRNA efficacy prediction., Sciabola, Simone, Cao Qing, Orozco Modesto, Faustino Ignacio, and Stanton Robert V. , Nucleic Acids Res, 2013 Feb 1, Volume 41, p.1383-94, (2013)

Light on the structural communication in Ras GTPases., Raimondi, Francesco, Felline Angelo, Portella Guillem, Orozco Modesto, and Fanelli Francesca , J Biomol Struct Dyn, 2013, Volume 31, p.142-57, (2013)

NAFlex: a web server for the study of nucleic acid flexibility., Hospital, Adam, Faustino Ignacio, Collepardo-Guevara Rosana, González Carlos, Gelpí Josep-Lluis, and Orozco Modesto , Nucleic Acids Res, 2013 Jul, Volume 41, p.W47-55, (2013)

On the nature of DNA hyperchromic effect., D’Abramo, Marco, Castellazzi Chiara Lara, Orozco Modesto, and Amadei Andrea , J Phys Chem B, 2013 Jul 25, Volume 117, p.8697-704, (2013)

Proteins in the gas phase, Meyer, Tim, Gabelica Valérie, Grubmüller Helmut, and Orozco Modesto , WIREs Computational Molecular Science, Volume 3, p.408-425, (2013)

Structure, Stiffness and Substates of the Dickerson-Drew Dodecamer., Dršata, Tomáš, Pérez Alberto, Orozco Modesto, Morozov Alexandre V., Sponer Jiřĺ, and Lankaš Filip , J Chem Theory Comput, 2013, Volume 9, p.707-721, (2013)

Substrate-assisted and nucleophilically assisted catalysis in bovine α1,3-galactosyltransferase. Mechanistic implications for retaining glycosyltransferases., Gómez, Hansel, Lluch José M., and Masgrau Laura , J Am Chem Soc, 2013 May 8, Volume 135, p.7053-63, (2013)

Toward an atomistic description of the urea-denatured state of proteins., Candotti, Michela, Esteban-Martín Santiago, Salvatella Xavier, and Orozco Modesto , Proc Natl Acad Sci U S A, 2013 Apr 9, Volume 110, p.5933-8, (2013)

Understanding the Connection between Epigenetic DNA Methylation and Nucleosome Positioning from Computer Simulations, Portella, Guillem, Battistini Federica, and Orozco Modesto , PLoS Comput Biol, 11, Volume 9, p.e1003354, (2013)

Unravelling the hidden DNA structural/physical code provides novel insights on promoter location., Durán, Elisa, Djebali Sarah, González Santi, Flores Oscar, Mercader Josep Maria, Guigó Roderic, Torrents David, Soler-López Montserrat, and Orozco Modesto , Nucleic Acids Res, 2013 Aug, Volume 41, p.7220-30, (2013)

Application of Drug-Perturbed Essential Dynamics/Molecular Dynamics (ED/MD) to Virtual Screening and Rational Drug Design, Chaudhuri, Rima, Carrillo Oliver, Laughton Charles A., and Orozco Modesto , Journal of Chemical Theory and Computation, 2012/00/10, Volume 8, p.2204 - 2214, (2012)

Breathing, bubbling, and bending: DNA flexibility from multimicrosecond simulations, Zeida, Ari, Machado Matías Rodrigo, Dans Pablo Daniel, and Pantano Sergio , Physical Review E, Volume 86, Number 2, p.021903, (2012)

Characterization of the impact of alternative splicing on protein dynamics: the cases of glutathione S-transferase and ectodysplasin-A isoforms., Barbany, Montserrat, Morata Jordi, Meyer Tim, Lois Sergi, Orozco Modesto, and de la Cruz Xavier , Proteins, 2012 Aug, Volume 80, p.2235-49, (2012)

Consistent View of Protein Fluctuations from All-Atom Molecular Dynamics and Coarse-Grained Dynamics with Knowledge-Based Force-Field, Jamroz, Michal, Orozco Modesto, Kolinski Andrzej, and Kmiecik Sebastian , Journal of Chemical Theory and Computation, 2013/01/08, Volume 9, Issue 1, p.119 - 125, (2012)

Defining the nature of thermal intermediate in 3 state folding proteins: apoflavodoxin, a study case., García-Fandiño, Rebeca, Bernadó Pau, Ayuso-Tejedor Sara, Sancho Javier, and Orozco Modesto , PLoS Comput Biol, 2012, Volume 8, p.e1002647, (2012)

Design of peptide-membrane interactions to modulate single-file water transport through modified gramicidin channels., Portella, Guillem, Polupanow Tanja, Zocher Florian, Boytsov Danila A., Pohl Peter, Diederichsen Ulf, and de Groot Bert L. , Biophys J, 2012 Oct 17, Volume 103, p.1698-705, (2012)

Epigenomic analysis detects widespread gene-body DNA hypomethylation in chronic lymphocytic leukemia., Kulis, Marta, Heath Simon, Bibikova Marina, Queirós Ana C., Navarro Alba, Clot Guillem, Martínez-Trillos Alejandra, Castellano Giancarlo, Brun-Heath Isabelle, Pinyol Magda, et al. , Nat Genet, 2012 Nov, Volume 44, p.1236-42, (2012)

Essential role of glutamate 317 in galactosyl transfer by α3GalT: a computational study., Gómez, Hansel, Lluch José M., and Masgrau Laura , Carbohydr Res, 2012 Jul 15, Volume 356, p.204-8, (2012)

Evidence for transcript networks composed of chimeric RNAs in human cells., Djebali, Sarah, Lagarde Julien, Kapranov Philipp, Lacroix Vincent, Borel Christelle, Mudge Jonathan M., Howald Cédric, Foissac Sylvain, Ucla Catherine, Chrast Jacqueline, et al. , PLoS One, 2012, Volume 7, p.e28213, (2012)

Exome sequencing identifies recurrent mutations of the splicing factor SF3B1 gene in chronic lymphocytic leukemia., Quesada, Víctor, Conde Laura, Villamor Neus, Ordóñez Gonzalo R., Jares Pedro, Bassaganyas Laia, Ramsay Andrew J., Beà Sílvia, Pinyol Magda, Martínez-Trillos Alejandra, et al. , Nat Genet, 2012 Jan, Volume 44, p.47-52, (2012)

Exploring polymorphisms in B-DNA helical conformations., Dans, Pablo D., Pérez Alberto, Faustino Ignacio, Lavery Richard, and Orozco Modesto , Nucleic Acids Res, 2012 Nov, Volume 40, p.10668-78, (2012)

Finding Conformational Transition Pathways from Discrete Molecular Dynamics Simulations, Sfriso, Pedro, Emperador Agustí, Orellana Laura, Hospital Adam, Gelpí Josep-Lluis, and Orozco Modesto , Journal of Chemical Theory and Computation, 2012/11/13, Volume 8, p.4707 - 4718, (2012)

Frontiers in molecular dynamics simulations of DNA., Pérez, Alberto, F Luque Javier, and Orozco Modesto , Acc Chem Res, 2012 Feb 21, Volume 45, p.196-205, (2012)

Hog1 bypasses stress-mediated down-regulation of transcription by RNA polymerase II redistribution and chromatin remodeling., Nadal-Ribelles, Mariona, Conde Núria, Flores Oscar, González-Vallinas Juan, Eyras Eduardo, Orozco Modesto, de Nadal Eulàlia, and Posas Francesc , Genome Biol, 2012, Volume 13, p.R106, (2012)

htSeqTools: high-throughput sequencing quality control, processing and visualization in R., Planet, Evarist, Attolini Camille Stephan- Ot, Reina Oscar, Flores Oscar, and Rossell David , Bioinformatics, 2012 Feb 15, Volume 28, p.589-90, (2012)

Impact of methylation on the physical properties of DNA., Pérez, Alberto, Castellazzi Chiara Lara, Battistini Federica, Collinet Kathryn, Flores Oscar, Deniz Ozgen, Ruiz Maria Luz, Torrents David, Eritja Ramon, Soler-López Montserrat, et al. , Biophys J, 2012 May 2, Volume 102, p.2140-8, (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)

MDWeb and MDMoby: an integrated web-based platform for molecular dynamics simulations., Hospital, Adam, Andrio Pau, Fenollosa Carles, Cicin-Sain Damjan, Orozco Modesto, and Gelpí Josep-Lluis , Bioinformatics, 2012 May 1, Volume 28, p.1278-9, (2012)

Retaining glycosyltransferase mechanism studied by QM/MM methods: lipopolysaccharyl-α-1,4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition state., Gómez, Hansel, Polyak Iakov, Thiel Walter, Lluch José M., and Masgrau Laura , J Am Chem Soc, 2012 Mar 14, Volume 134, p.4743-52, (2012)

Risk variants for psoriasis vulgaris in a large case-control collection and association with clinical subphenotypes., Julià, Antonio, Tortosa Raül, Hernanz José Manuel, Cañete Juan D., Fonseca Eduardo, Ferrándiz Carlos, Unamuno Pablo, Puig Lluís, Fernández-Sueiro José Luís, Sanmartí Raimon, et al. , Hum Mol Genet, 2012 Oct 15, Volume 21, p.4549-57, (2012)

Structure of triplex DNA in the gas phase., Arcella, Annalisa, Portella Guillem, Ruiz Maria Luz, Eritja Ramon, Vilaseca Marta, Gabelica Valérie, and Orozco Modesto , J Am Chem Soc, 2012 Apr 18, Volume 134, p.6596-606, (2012)

Structure-based identification of new high-affinity nucleosome binding sequences., Battistini, Federica, Hunter Christopher A., Moore Irene K., and Widom Jonathan , J Mol Biol, 2012 Jun 29, Volume 420, p.8-16, (2012)

The tomato genome sequence provides insights into fleshy fruit evolution., , Nature, 2012 May 31, Volume 485, p.635-41, (2012)

Unveiling case-control relationships in designing a simple and powerful method for detecting gene-gene interactions., Canela-Xandri, Oriol, Julià Antonio, Gelpí Josep-Lluis, and Marsal Sara , Genet Epidemiol, 2012 Nov, Volume 36, p.710-6, (2012)

Coarse-grained representation of protein flexibility. Foundations, successes, and shortcomings., Orozco, Modesto, Orellana Laura, Hospital Adam, Naganathan Athi N., Emperador Agustí, Carrillo Oliver, and Gelpí J L. , Adv Protein Chem Struct Biol, 2011, Volume 85, p.183-215, (2011)

Effect of divalent cations on the porcine kidney cortex membrane-bound form of dipeptidyl peptidase IV., Pascual, Isel, Gómez Hansel, Pons Tirso, Chappé Mae, Vargas Miguel Angel, Valdés Gilberto, Lopéz Alí, Saroyán Angélika, Charli Jean-Louis, and Chávez María de los Ang , Int J Biochem Cell Biol, 2011 Mar, Volume 43, p.363-71, (2011)

Effects of local electric fields on the redox free energy of single stranded DNA., D’Abramo, Marco, Orozco Modesto, and Amadei Andrea , Chem Commun (Camb), 2011 Mar 7, Volume 47, p.2646-8, (2011)

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)

Molecular basis of substrate-induced permeation by an amino acid antiporter., Kowalczyk, Lukasz, Ratera Mercè, Paladino Antonella, Bartoccioni Paola, Errasti-Murugarren Ekaitz, Valencia Eva, Portella Guillem, Bial Susanna, Zorzano Antonio, Fita Ignacio, et al. , Proc Natl Acad Sci U S A, 2011 Mar 8, Volume 108, p.3935-40, (2011)

The native ensemble and folding of a protein molten-globule: functional consequence of downhill folding., Naganathan, Athi N., and Orozco Modesto , J Am Chem Soc, 2011 Aug 10, Volume 133, p.12154-61, (2011)

Nucleotide binding switches the information flow in ras GTPases., Raimondi, Francesco, Portella Guillem, Orozco Modesto, and Fanelli Francesca , PLoS Comput Biol, 2011 Mar, Volume 7, p.e1001098, (2011)

nucleR: a package for non-parametric nucleosome positioning., Flores, Oscar, and Orozco Modesto , Bioinformatics, 2011 Aug 1, Volume 27, p.2149-50, (2011)

Physical properties of naked DNA influence nucleosome positioning and correlate with transcription start and termination sites in yeast., Deniz, Ozgen, Flores Oscar, Battistini Federica, Pérez Alberto, Soler-López Montserrat, and Orozco Modesto , BMC Genomics, 2011, Volume 12, p.489, (2011)

Polarization effects in molecular interactions, F Luque, Javier, Dehez François, Chipot Christophe, and Orozco Modesto , WIREs Comput Mol Sci, 2011, Volume 1, p.844 - 854, (2011)

The protein folding transition-state ensemble from a Go-like model., Naganathan, Athi N., and Orozco Modesto , Phys Chem Chem Phys, 2011 Sep 7, Volume 13, p.15166-74, (2011)