Publications

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)
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)
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)
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)
2011
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)
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)
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)
Scoring by intermolecular pairwise propensities of exposed residues (SIPPER): a new efficient potential for protein-protein docking., Pons, Carles, Talavera David, de la Cruz Xavier, Orozco Modesto, and Fernandez-Recio Juan , J Chem Inf Model, 2011 Feb 28, Volume 51, p.370-7, (2011)
Structural analysis of an equilibrium folding intermediate in the apoflavodoxin native ensemble by small-angle X-ray scattering., Ayuso-Tejedor, Sara, García-Fandiño Rebeca, Orozco Modesto, Sancho Javier, and Bernadó Pau , J Mol Biol, 2011 Mar 4, Volume 406, p.604-19, (2011)
Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases., Blas, José Ramón, Huertas Oscar, Tabares Carolina, Sumpter Bobby G., Fuentes-Cabrera Miguel, Orozco Modesto, Ordejón Pablo, and F Luque Javier , J Phys Chem A, 2011 Oct 20, Volume 115, p.11344-54, (2011)
A systematic study of the energetics involved in structural changes upon association and connectivity in protein interaction networks., Stein, Amelie, Rueda Manuel, Panjkovich Alejandro, Orozco Modesto, and Aloy Patrick , Structure, 2011 Jun 8, Volume 19, p.881-9, (2011)
Whole-genome sequencing identifies recurrent mutations in chronic lymphocytic leukaemia., Puente, Xose S., Pinyol Magda, Quesada Víctor, Conde Laura, Ordóñez Gonzalo R., Villamor Neus, Escaramis Georgia, Jares Pedro, Beà Sílvia, González-Díaz Marcos, et al. , Nature, 2011 Jul 7, Volume 475, p.101-5, (2011)
2010
Approaching Elastic Network Models to Molecular Dynamics Flexibility, Orellana, Laura, Rueda Manuel, Ferrer-Costa Carles, Lopez-Blanco José Ramón, Chacón Pablo, and Orozco Modesto , Journal of Chemical Theory and Computation, Volume 6, p.2910-2923, (2010)
Deciphering the deformation modes associated with function retention and specialization in members of the Ras superfamily., Raimondi, Francesco, Orozco Modesto, and Fanelli Francesca , Structure, 2010 Mar 10, Volume 18, p.402-14, (2010)
Differential stability of 2’F-ANA*RNA and ANA*RNA hybrid duplexes: roles of structure, pseudohydrogen bonding, hydration, ion uptake and flexibility., Watts, Jonathan K., Martín-Pintado Nerea, Gómez-Pinto Irene, Schwartzentruber Jeremy, Portella Guillem, Orozco Modesto, González Carlos, and Damha Masad J. , Nucleic Acids Res, 2010 Apr, Volume 38, p.2498-511, (2010)
A genomics method to identify pathogenicity-related proteins. Application to aminoacyl-tRNA synthetase-like proteins., Novoa, Eva Maria, de Moura Manuel Castro, Orozco Modesto, and de Pouplana Lluís Ribas , FEBS Lett, 2010 Jan 21, Volume 584, p.460-6, (2010)
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)
Multiple routes to characterize the folding of a small DNA hairpin., Portella, Guillem, and Orozco Modesto , Angew Chem Int Ed Engl, 2010 Oct 11, Volume 49, p.7673-6, (2010)
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies., Soteras, Ignacio, Orozco Modesto, and F Luque Javier , J Comput Aided Mol Des, 2010 Apr, Volume 24, p.281-91, (2010)
Protein flexibility from discrete molecular dynamics simulations using quasi-physical potentials., Emperador, Agustí, Meyer Tim, and Orozco Modesto , Proteins, 2010 Jan, Volume 78, p.83-94, (2010)
Real-time atomistic description of DNA unfolding., Pérez, Alberto, and Orozco Modesto , Angew Chem Int Ed Engl, 2010 Jun 28, Volume 49, p.4805-8, (2010)
Structural characterization of protein-protein complexes by integrating computational docking with small-angle scattering data., Pons, Carles, D’Abramo Marco, Svergun Dmitri I., Orozco Modesto, Bernadó Pau, and Fernandez-Recio Juan , J Mol Biol, 2010 Oct 22, Volume 403, p.217-30, (2010)
Structural properties of g,t-parallel duplexes., Aviñó, Anna, Cubero Elena, Gargallo Raimundo, González Carlos, Orozco Modesto, and Eritja Ramon , J Nucleic Acids, 2010, Volume 2010, (2010)
A systematic molecular dynamics study of nearest-neighbor effects on base pair and base pair step conformations and fluctuations in B-DNA., Lavery, Richard, Zakrzewska Krystyna, Beveridge David, Bishop Thomas C., Case David A., Cheatham Thomas, Dixit Surjit, Jayaram B, Lankaš Filip, Laughton Charles, et al. , Nucleic Acids Res, 2010 Jan, Volume 38, p.299-313, (2010)
Toward a consensus view of duplex RNA flexibility., Faustino, Ignacio, Pérez Alberto, and Orozco Modesto , Biophys J, 2010 Sep 22, Volume 99, p.1876-85, (2010)
2009
Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine., Vázquez-Mayagoitia, Alvaro, Huertas Oscar, Brancolini Giorgia, Migliore Agostino, Sumpter Bobby G., Orozco Modesto, F Luque Javier, Di Felice Rosa, and Fuentes-Cabrera Miguel , J Phys Chem B, 2009 Oct 29, Volume 113, p.14465-72, (2009)
Alternative splicing of transcription factors’ genes: beyond the increase of proteome diversity., Talavera, David, Orozco Modesto, and de la Cruz Xavier , Comp Funct Genomics, 2009, p.905894, (2009)
An atomistic view to the gas phase proteome., Meyer, Tim, de la Cruz Xavier, and Orozco Modesto , Structure, 2009 Jan 14, Volume 17, p.88-95, (2009)
COCO: a simple tool to enrich the representation of conformational variability in NMR structures., Laughton, Charles A., Orozco Modesto, and Vranken Wim , Proteins, 2009 Apr, Volume 75, p.206-16, (2009)
Comparison of molecular dynamics and superfamily spaces of protein domain deformation., Velázquez-Muriel, Javier A., Rueda Manuel, Cuesta Isabel, Pascual-Montano Alberto, Orozco Modesto, and Carazo José-María , BMC Struct Biol, 2009, Volume 9, p.6, (2009)
Conformationally rigid nucleoside probes help understand the role of sugar pucker and nucleobase orientation in the thrombin-binding aptamer., Saneyoshi, Hisao, Mazzini Stefania, Aviñó Anna, Portella Guillem, González Carlos, Orozco Modesto, Marquez Victor E., and Eritja Ramon , Nucleic Acids Res, 2009 Sep, Volume 37, p.5589-601, (2009)
FlexServ: an integrated tool for the analysis of protein flexibility., Camps, Jordi, Carrillo Oliver, Emperador Agustí, Orellana Laura, Hospital Adam, Rueda Manuel, Cicin-Sain Damjan, D’Abramo Marco, Gelpí Josep-Lluis, and Orozco Modesto , Bioinformatics, 2009 Jul 1, Volume 25, p.1709-10, (2009)
The impact of monovalent ion force field model in nucleic acids simulations., Noy, Agnes, Soteras Ignacio, F Luque Javier, and Orozco Modesto , Phys Chem Chem Phys, 2009 Dec 7, Volume 11, p.10596-607, (2009)
Nucleic acid simulations themed issue., Laughton, Charles A., and Orozco Modesto , Phys Chem Chem Phys, 2009 Dec 7, Volume 11, p.10541-2, (2009)
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)
Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies., Soteras, Ignacio, Forti Flavio, Orozco Modesto, and F Luque Javier , J Phys Chem B, 2009 Jul 9, Volume 113, p.9330-4, (2009)
Single Stranded Loops of Quadruplex DNA As Key Benchmark for Testing Nucleic Acids Force Fields, Fadrná, Eva, Špačková Nad’a, Sarzyñska Joanna, Koča Jaroslav, Orozco Modesto, Cheatham Thomas E., Kulinski Tadeusz, and Šponer Jiří , Journal of Chemical Theory and Computation, 2009/09/08, Volume 5, Issue 9, p.2514 - 2530, (2009)
Solvation enthalpies of neutral solutes in water and octanol, Bidon-Chanal, Axel, Huertas Oscar, Orozco Modesto, and F Luque Javier , Theoretical Chemistry Accounts, 2009/05/01, Volume 123, p.11-20, (2009)
Theoretical characterization of the dynamical behavior and transport properties of alpha,gamma-peptide nanotubes in solution., García-Fandiño, Rebeca, Granja Juan R., D’Abramo Marco, and Orozco Modesto , J Am Chem Soc, 2009 Nov 4, Volume 131, p.15678-86, (2009)
Unique tautomeric and recognition properties of thioketothymines?, Faustino, Ignacio, Aviñó Anna, Marchán Ivan, F Luque Javier, Eritja Ramon, and Orozco Modesto , J Am Chem Soc, 2009 Sep 9, Volume 131, p.12845-53, (2009)

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