Biblio

Found 202 results
Author Title [ Year(Asc)]
Filters: First Letter Of Last Name is L  [Clear All Filters]
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)
G-quadruplexes can maintain their structure in the gas phase., Rueda, Manuel, F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2006 Mar 22, Volume 128, p.3608-19, (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)
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)
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)
Theoretical study of the Hoogsteen-Watson-Crick junctions in DNA., Cubero, Elena, F Luque Javier, and Orozco Modesto , Biophys J, 2006 Feb 1, Volume 90, p.1000-8, (2006)
2005
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)
Design, synthesis, and biological evaluation of dual binding site acetylcholinesterase inhibitors: new disease-modifying agents for Alzheimer’s disease., Muñoz-Ruiz, Pilar, Rubio Laura, García-Palomero Esther, Dorronsoro Isabel, del Monte-Millán María, Valenzuela Rita, Usán Paola, de Austria Celia, Bartolini Manuela, Andrisano Vincenza, et al. , J Med Chem, 2005 Nov 17, Volume 48, p.7223-33, (2005)
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)
MST continuum study of the hydration free energies of monovalent ionic species., Curutchet, Carles, Bidon-Chanal Axel, Soteras Ignaci, Orozco Modesto, and F Luque Javier , J Phys Chem B, 2005 Mar 3, Volume 109, p.3565-74, (2005)
Nature of minor-groove binders-DNA complexes in the gas phase., Rueda, Manuel, F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2005 Aug 24, Volume 127, p.11690-8, (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)
SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors., Martínez, Ana, Alonso Mercedes, Castro Ana, Dorronsoro Isabel, Gelpí Josep-Lluis, F Luque Javier, Pérez Concepción, and Moreno Francisco J. , J Med Chem, 2005 Nov 17, Volume 48, p.7103-12, (2005)
Structure, recognition properties, and flexibility of the DNA.RNA hybrid., Noy, Agnes, Pérez Alberto, Márquez Manuel, F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2005 Apr 6, Volume 127, p.4910-20, (2005)
Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism., Crespo, Alejandro, Martí Marcelo A., Kalko Susana G., Morreale Antonio, Orozco Modesto, Gelpí Josep-Lluis, F Luque Javier, and Estrin Darío A. , J Am Chem Soc, 2005 Mar 30, Volume 127, p.4433-44, (2005)
2004
Cystinuria-specific rBAT(R365W) mutation reveals two translocation pathways in the amino acid transporter rBAT-b0,+AT., Pineda, Marta, Wagner Carsten A., Bröer Angelika, Stehberger Paul A., Kaltenbach Simone, Gelpí Josep-Lluis, Del Río Rafael Martín, Zorzano Antonio, Palacín Manuel, Lang Florian, et al. , Biochem J, 2004 Feb 1, Volume 377, p.665-74, (2004)
Exploring the counterion atmosphere around DNA: what can be learned from molecular dynamics simulations?, Rueda, Manuel, Cubero Elena, Laughton Charles A., and Orozco Modesto , Biophys J, 2004 Aug, Volume 87, p.800-11, (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)
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)
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)
The relative flexibility of B-DNA and A-RNA duplexes: database analysis., Pérez, Alberto, Noy Agnes, Lankaš Filip, F Luque Javier, and Orozco Modesto , Nucleic Acids Res, 2004, Volume 32, p.6144-51, (2004)
The relative flexibility of B-DNA and A-RNA duplexes: database analysis., Pérez, Alberto, Noy Agnes, Lankaš Filip, F Luque Javier, and Orozco Modesto , Nucleic Acids Res, 2004, Volume 32, p.6144-51, (2004)
Relative flexibility of DNA and RNA: a molecular dynamics study., Noy, Agnes, Pérez Alberto, Lankaš Filip, F Luque Javier, and Orozco Modesto , J Mol Biol, 2004 Oct 22, Volume 343, p.627-38, (2004)
Relative flexibility of DNA and RNA: a molecular dynamics study., Noy, Agnes, Pérez Alberto, Lankaš Filip, F Luque Javier, and Orozco Modesto , J Mol Biol, 2004 Oct 22, Volume 343, p.627-38, (2004)
Unconventional interactions between water and heterocyclic nitrogens in protein structures., Stollar, Elliott J., Gelpí Josep-Lluis, Velankar Sameer, Golovin Adel, Orozco Modesto, and Luisi Ben F. , Proteins, 2004 Oct 1, Volume 57, p.1-8, (2004)
Unique tautomeric properties of isoguanine., Blas, José Ramón, F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2004 Jan 14, Volume 126, p.154-64, (2004)
2003
Continuum and discrete calculation of fractional contributions to solvation free energy., Morreale, Antonio, Gelpí Josep-Lluis, F Luque Javier, and Orozco Modesto , J Comput Chem, 2003 Oct, Volume 24, p.1610-23, (2003)
Electrostatic component of solvation: comparison of SCRF continuum models., Curutchet, Carles, Cramer Christopher J., Truhlar Donald G., Ruiz-López Manuel F., Rinaldi Daniel, Orozco Modesto, and F Luque Javier , J Comput Chem, 2003 Feb, Volume 24, p.284-97, (2003)
Energy decomposition in molecular complexes: implications for the treatment of polarization in molecular simulations., Curutchet, Carles, Bofill Josep María, Hernández Begoña, Orozco Modesto, and F Luque Javier , J Comput Chem, 2003 Jul 30, Volume 24, p.1263-75, (2003)
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)
The structure and dynamics of DNA in the gas phase., Rueda, Manuel, Kalko Susana G., F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2003 Jul 2, Volume 125, p.8007-14, (2003)
Theoretical methods for the simulation of nucleic acids., Orozco, Modesto, Pérez Alberto, Noy Agnes, and F Luque Javier , Chem Soc Rev, 2003 Nov, Volume 32, p.350-64, (2003)
Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site?, Soliva, Robert, Almansa Carmen, Kalko Susana G., F Luque Javier, and Orozco Modesto , J Med Chem, 2003 Apr 10, Volume 46, p.1372-82, (2003)
Theoretical study of a new DNA structure: the antiparallel Hoogsteen duplex., Cubero, Elena, Abrescia Nicola G. A., Subirana Juan A., F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2003 Nov 26, Volume 125, p.14603-12, (2003)
Transferability of fragmental contributions to the octanol/water partition coefficient: an NDDO-based MST study., Curutchet, C, Salichs A, Barril X, Orozco Modesto, and F Luque Javier , J Comput Chem, 2003 Jan 15, Volume 24, p.32-45, (2003)
2002
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study., Salichs, Albert, López M, Segarra V, Orozco Modesto, and F Luque Javier , J Comput Aided Mol Des, 2002 Aug-Sep, Volume 16, p.569-83, (2002)
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study., Salichs, Albert, López M, Segarra V, Orozco Modesto, and F Luque Javier , J Comput Aided Mol Des, 2002 Aug-Sep, Volume 16, p.569-83, (2002)
Hoogsteen-based parallel-stranded duplexes of DNA. Effect of 8-amino-purine derivatives., Cubero, Elena, Aviñó Anna, de la Torre Beatriz G., Frieden Miriam, Eritja Ramon, F Luque Javier, González Carlos, and Orozco Modesto , J Am Chem Soc, 2002 Mar 27, Volume 124, p.3133-42, (2002)
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)
Ligand-induced changes in the binding sites of proteins., Fradera, Xavier, de la Cruz Xavier, Silva Carlos H. T. P., Gelpí Josep-Lluis, Luque F J., and Orozco Modesto , Bioinformatics, 2002 Jul, Volume 18, p.939-48, (2002)
Theoretical study of alkyl-pi and aryl-pi interactions. Reconciling theory and experiment., Ribas, Jordi, Cubero Elena, F Luque Javier, and Orozco Modesto , J Org Chem, 2002 Oct 4, Volume 67, p.7057-65, (2002)
Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water traces., J Blas, Ramón, Márquez Manuel, Sessler Jonathan L., F Luque Javier, and Orozco Modesto , J Am Chem Soc, 2002 Oct 30, Volume 124, p.12796-805, (2002)

Pages