Biblio

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)

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)

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)

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)

The EMBRACE web service collection, Pettifer, Steve, Ison Jon, Kalaš Matúš, Thorne Dave, McDermott Philip, Jonassen Inge, Liaquat Ali, Fernández José M., Rodriguez Jose M., Partners INB-, et al. , Nucleic Acids Research, Volume 38, p.W683-W688, (2010)

The EMBRACE web service collection, Pettifer, Steve, Ison Jon, Kalaš Matúš, Thorne Dave, McDermott Philip, Jonassen Inge, Liaquat Ali, Fernández José M., Rodriguez Jose M., Partners INB-, et al. , Nucleic Acids Research, Volume 38, p.W683-W688, (2010)

The EMBRACE web service collection, Pettifer, Steve, Ison Jon, Kalaš Matúš, Thorne Dave, McDermott Philip, Jonassen Inge, Liaquat Ali, Fernández José M., Rodriguez Jose M., Partners INB-, et al. , Nucleic Acids Research, Volume 38, p.W683-W688, (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)

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)

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)

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)

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)

Time averaging of NMR chemical shifts in the MLF peptide in the solid state., De Gortari, Itzam, Portella Guillem, Salvatella Xavier, Bajaj Vikram S., van der Wel Patrick C. A., Yates Jonathan R., Segall Matthew D., Pickard Chris J., Payne Mike C., and Vendruscolo Michele , J Am Chem Soc, 2010 May 5, Volume 132, p.5993-6000, (2010)

Time averaging of NMR chemical shifts in the MLF peptide in the solid state., De Gortari, Itzam, Portella Guillem, Salvatella Xavier, Bajaj Vikram S., van der Wel Patrick C. A., Yates Jonathan R., Segall Matthew D., Pickard Chris J., Payne Mike C., and Vendruscolo Michele , J Am Chem Soc, 2010 May 5, Volume 132, p.5993-6000, (2010)

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)

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)

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)

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)

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)

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)

Thienylhalomethylketones: Irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools., Perez, Daniel I., Conde Santiago, Pérez Concepción, Gil Carmen, Simon Diana, Wandosell Francisco, Moreno Francisco J., Gelpí Josep-Lluis, Luque Francisco J., and Martínez Ana , Bioorg Med Chem, 2009 Oct 1, Volume 17, p.6914-25, (2009)

The use of conformationally rigid nucleoside probes to study 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 Symp Ser (Oxf), 2009, p.109-10, (2009)

Ab initio study of naphtho-homologated DNA bases., Vazquez-Mayagoita, Alvaro, Huertas Oscar, Fuentes-Cabrera Miguel, Sumpter Bobby G., Orozco Modesto, and F Luque Javier , J Phys Chem B, 2008 Feb 21, Volume 112, p.2179-86, (2008)

Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids., Svozil, Daniel, Sponer Judit E., Marchán Ivan, Pérez Alberto, Cheatham Thomas E., Forti F, F Luque Javier, Orozco Modesto, and Sponer Jiri , J Phys Chem B, 2008 Jul 10, Volume 112, p.8188-97, (2008)

Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids., Svozil, Daniel, Sponer Judit E., Marchán Ivan, Pérez Alberto, Cheatham Thomas E., Forti F, F Luque Javier, Orozco Modesto, and Sponer Jiri , J Phys Chem B, 2008 Jul 10, Volume 112, p.8188-97, (2008)

Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids., Svozil, Daniel, Sponer Judit E., Marchán Ivan, Pérez Alberto, Cheatham Thomas E., Forti F, F Luque Javier, Orozco Modesto, and Sponer Jiri , J Phys Chem B, 2008 Jul 10, Volume 112, p.8188-97, (2008)

Induction effects in metal cation-benzene complexes., Soteras, Ignacio, Orozco Modesto, and F Luque Javier , Phys Chem Chem Phys, 2008 May 21, Volume 10, p.2616-24, (2008)

Interoperability with Moby 1.0–it’s better than sharing your toothbrush!, Wilkinson, Mark D., Senger Martin, Kawas Edward, Bruskiewich Richard, Gouzy Jerome, Noirot Celine, Bardou Philippe, Ng Ambrose, Haase Dirk, Saiz Enrique de Andres, et al. , Brief Bioinform, 2008 May, Volume 9, p.220-31, (2008)

Interoperability with Moby 1.0–it’s better than sharing your toothbrush!, Wilkinson, Mark D., Senger Martin, Kawas Edward, Bruskiewich Richard, Gouzy Jerome, Noirot Celine, Bardou Philippe, Ng Ambrose, Haase Dirk, Saiz Enrique de Andres, et al. , Brief Bioinform, 2008 May, Volume 9, p.220-31, (2008)

Interoperability with Moby 1.0–it’s better than sharing your toothbrush!, Wilkinson, Mark D., Senger Martin, Kawas Edward, Bruskiewich Richard, Gouzy Jerome, Noirot Celine, Bardou Philippe, Ng Ambrose, Haase Dirk, Saiz Enrique de Andres, et al. , Brief Bioinform, 2008 May, Volume 9, p.220-31, (2008)

Interoperability with Moby 1.0–it’s better than sharing your toothbrush!, Wilkinson, Mark D., Senger Martin, Kawas Edward, Bruskiewich Richard, Gouzy Jerome, Noirot Celine, Bardou Philippe, Ng Ambrose, Haase Dirk, Saiz Enrique de Andres, et al. , Brief Bioinform, 2008 May, Volume 9, p.220-31, (2008)

Interoperability with Moby 1.0–it’s better than sharing your toothbrush!, Wilkinson, Mark D., Senger Martin, Kawas Edward, Bruskiewich Richard, Gouzy Jerome, Noirot Celine, Bardou Philippe, Ng Ambrose, Haase Dirk, Saiz Enrique de Andres, et al. , Brief Bioinform, 2008 May, Volume 9, p.220-31, (2008)

Interoperability with Moby 1.0–it’s better than sharing your toothbrush!, Wilkinson, Mark D., Senger Martin, Kawas Edward, Bruskiewich Richard, Gouzy Jerome, Noirot Celine, Bardou Philippe, Ng Ambrose, Haase Dirk, Saiz Enrique de Andres, et al. , Brief Bioinform, 2008 May, Volume 9, p.220-31, (2008)

Interoperability with Moby 1.0–it’s better than sharing your toothbrush!, Wilkinson, Mark D., Senger Martin, Kawas Edward, Bruskiewich Richard, Gouzy Jerome, Noirot Celine, Bardou Philippe, Ng Ambrose, Haase Dirk, Saiz Enrique de Andres, et al. , Brief Bioinform, 2008 May, Volume 9, p.220-31, (2008)

Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams., Soteras, Ignacio, Lozano Oscar, Escolano Carmen, Orozco Modesto, Amat Mercedes, Bosch Joan, and F Luque Javier , J Org Chem, 2008 Oct 3, Volume 73, p.7756-63, (2008)

Target flexibility: an emerging consideration in drug discovery and design., Cozzini, Pietro, Kellogg Glen E., Spyrakis Francesca, Abraham Donald J., Costantino Gabriele, Emerson Andrew, Fanelli Francesca, Gohlke Holger, Kuhn Leslie A., Morris Garrett M., et al. , J Med Chem, 2008 Oct 23, Volume 51, p.6237-55, (2008)

Target flexibility: an emerging consideration in drug discovery and design., Cozzini, Pietro, Kellogg Glen E., Spyrakis Francesca, Abraham Donald J., Costantino Gabriele, Emerson Andrew, Fanelli Francesca, Gohlke Holger, Kuhn Leslie A., Morris Garrett M., et al. , J Med Chem, 2008 Oct 23, Volume 51, p.6237-55, (2008)

Dissection of the recognition properties of p38 MAP kinase. Determination of the binding mode of a new pyridinyl-heterocycle inhibitor family., Soliva, Robert, Gelpí Josep-Lluis, Almansa Carmen, Virgili Marina, and Orozco Modesto , J Med Chem, 2007 Jan 25, Volume 50, p.283-93, (2007)

Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution., J Blas, Ramón, López-Bes Jose Maria, Márquez Manuel, Sessler Jonathan L., F Luque Javier, and Orozco Modesto , Chemistry, 2007, Volume 13, p.1108-16, (2007)

Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers., Pérez, Alberto, Marchán Ivan, Svozil Daniel, Sponer Jiri, Cheatham Thomas E., Laughton Charles A., and Orozco Modesto , Biophys J, 2007 Jun 1, Volume 92, p.3817-29, (2007)

Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers., Pérez, Alberto, Marchán Ivan, Svozil Daniel, Sponer Jiri, Cheatham Thomas E., Laughton Charles A., and Orozco Modesto , Biophys J, 2007 Jun 1, Volume 92, p.3817-29, (2007)

Screening of inhibitors of porcine dipeptidyl peptidase IV activity in aqueous extracts from marine organisms, Pascual, Isel, Lopéz Alí, Gómez Hansel, Chappé Mae, Saroyán Angélika, Gonzalez Yamile, Cisneros Miguel, Charli Jean Louis, and Chávez María de los Ang , Enzyme Microb. Technol., Volume 40, Number {3, SI}, {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, p.414-419, (2007)

Benzoderivatives of nucleic acid bases as modified DNA building blocks., Huertas, Oscar, Blas José Ramón, Soteras Ignacio, Orozco Modesto, and F Luque Javier , J Phys Chem A, 2006 Jan 19, Volume 110, p.510-8, (2006)

A fast method for the determination of fractional contributions to solvation in proteins., Talavera, David, Morreale Antonio, Meyer Tim, Hospital Adam, Ferrer-Costa Carles, Gelpí Josep-Lluis, de la Cruz Xavier, Soliva Robert, F Luque Javier, and Orozco Modesto , Protein Sci, 2006 Nov, Volume 15, p.2525-33, (2006)

Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives., Huertas, Oscar, Poater Jordi, Fuentes-Cabrera Miguel, Orozco Modesto, Solà Miquel, and F Luque Javier , J Phys Chem A, 2006 Nov 9, Volume 110, p.12249-58, (2006)

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)

On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates., Soteras, Ignacio, Lozano Oscar, Gómez-Esqué Arantxa, Escolano Carmen, Orozco Modesto, Amat Mercedes, Bosch Joan, and F Luque Javier , J Am Chem Soc, 2006 May 24, Volume 128, p.6581-8, (2006)

Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study., Pérez, Alberto, Sponer Jiri, Jurecka Petr, Hobza Pavel, F Luque Javier, and Orozco Modesto , Chemistry, 2005 Aug 19, Volume 11, p.5062-6, (2005)