Works matching AU Morreale, Antonio

Results: 27

ENANTIOSELECTIVE BINDING IN GAS CHROMATOGRAPHY:A COMPUTATIONAL STUDY OF CHIRAL SELECTION BYPERMETHYL-β-CYCLODEXTRIN.

Published in:

Journal of Physical Organic Chemistry, 1997, v. 10, n. 5, p. 311, doi. 10.1002/(SICI)1099-1395(199705)10:5<311::AID-POC871>3.0.CO;2-P

By:

Lipkowitz, Kenny B.;
Coner, Bob;
Peterson, Michael A.;
Morreale, Antonio

Publication type:

Article

Continuum and discrete calculation of fractional contributions to solvation free energy.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 13, p. 1610

By:

Antonio Morreale;
Josep Lluis Gelpí;
F. Javier Luque

Publication type:

Article

Protein-Protein Interaction Antagonists as Novel Inhibitors of Non-Canonical Polyubiquitylation.

Published in:

PLoS ONE, 2010, v. 5, n. 6, p. 1, doi. 10.1371/journal.pone.0011403

By:

Scheper, Johanna;
Guerra-Rebollo, Marta;
Sanclimens, Glòria;
Moure, Alejandra;
Masip, Isabel;
González-Ruiz, Domingo;
Rubio, Nuria;
Crosas, Bernat;
Meca-Cortés, Óscar;
Loukili, Noureddine;
Plans, Vanessa;
Morreale, Antonio;
Blanco, Jerónimo;
Ortiz, Angel R.;
Messeguer, Àngel;
Thomson, Timothy M.

Publication type:

Article

Computational study on the difference between the Co–C bond dissociation energy in methylcobalamin and adenosylcobalamin.

Published in:

Journal of Biological Inorganic Chemistry (JBIC), 2005, v. 10, n. 5, p. 509, doi. 10.1007/s00775-005-0662-4

By:

Dölker, Nicole;
Morreale, Antonio;
Maseras, Feliu

Publication type:

Article

Comparison of ultra-fast 2 D and 3 D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.

Published in:

British Journal of Pharmacology, 2013, v. 170, n. 3, p. 557, doi. 10.1111/bph.12294

By:

Cortés ‐ Cabrera, Alvaro;
Morris, Garrett M;
Finn, Paul W;
Morreale, Antonio;
Gago, Federico

Publication type:

Article

Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.

Published in:

2013

By:

Cortés-Cabrera, Alvaro;
Morris, Garrett M;
Finn, Paul W;
Morreale, Antonio;
Gago, Federico

Publication type:

journal article

Cooperativity Between T Cell Receptor Complexes Revealed by Conformational Mutants of CD3ε.

Published in:

Science Signaling, 2009, v. 2, n. 83, p. 1, doi. 10.1126/scisignal.2000402

By:

Martínez-Martín, Nuria;
Risueño, Ruth M.;
Morreale, Antonio;
Zaldívar, Irene;
Fernández-Arenas, Elena;
Herranz, Fernando;
Ortiz, Angel R.;
Alarcón, Balbino

Publication type:

Article

Inhibition of bacterial ice nucleators by fish antifreeze glycoproteins.

Published in:

Nature, 1988, v. 333, n. 6175, p. 782, doi. 10.1038/333782a0

By:

Parody-Morreale, Antonio;
Murphy, Kenneth P.;
Cera, Enrico Di;
Fall, Ray;
DeVries, Arthur L.;
Gill, Stanley J.

Publication type:

Article

A new implicit solvent model for protein-ligand docking.

Published in:

Proteins, 2007, v. 67, n. 3, p. 606, doi. 10.1002/prot.21269

By:

Morreale, Antonio;
Gil-Redondo, Rubén;
Ortiz, Ángel R.

Publication type:

Article

Partition of protein solvation into group contributions from molecular dynamics simulations.

Published in:

Proteins, 2005, v. 58, n. 1, p. 101, doi. 10.1002/prot.20292

By:

Morreale, Antonio;
de la Cruz, Xavier;
Meyer, Tim;
Gelpí, Josep Lluís;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Linear response theory: An alternative to PB and GB methods for the analysis of molecular dynamics trajectories?

Published in:

Proteins, 2004, v. 57, n. 3, p. 458, doi. 10.1002/prot.20169

By:

Morreale, Antonio;
de la Cruz, Xavier;
Meyer, Tim;
Gelpí, Josep Lluís;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

Molecular basis of the differential interaction with lithium of glycine transporters GLYT1 and GLYT2.

Published in:

Journal of Neurochemistry, 2011, v. 118, n. 2, p. 195, doi. 10.1111/j.1471-4159.2011.07309.x

By:

Pérez-Siles, Gonzalo;
Morreale, Antonio;
Leo-Macías, Alejandra;
Pita, Guillermo;
Ortíz, Ángel R.;
Aragón, Carmen;
López-Corcuera, Beatriz

Publication type:

Article

Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H<sub>1</sub>.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 10, p. 1045, doi. 10.1007/s10822-020-00328-8

By:

Perona, Almudena;
Ros, M. Piedad;
Mills, Alberto;
Morreale, Antonio;
Gago, Federico

Publication type:

Article

AtlasCBS: a web server to map and explore chemico-biological space.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 9, p. 995, doi. 10.1007/s10822-012-9587-5

By:

Cortés-Cabrera, Álvaro;
Morreale, Antonio;
Gago, Federico;
Abad-Zapatero, Celerino

Publication type:

Article

A reverse combination of structure-based and ligand-based strategies for virtual screening.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 3, p. 319, doi. 10.1007/s10822-012-9558-x

By:

Cortés-Cabrera, Álvaro;
Gago, Federico;
Morreale, Antonio

Publication type:

Article

VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface.

Published in:

Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 9, p. 813, doi. 10.1007/s10822-011-9465-6

By:

Cabrera, Álvaro;
Gil-Redondo, Rubén;
Perona, Almudena;
Gago, Federico;
Morreale, Antonio

Publication type:

Article

VSDMIP: virtual screening data management on an integrated platform.

Published in:

Journal of Computer-Aided Molecular Design, 2009, v. 23, n. 3, p. 171, doi. 10.1007/s10822-008-9249-9

By:

Gil-Redondo, Rubén;
Estrada, Jorge;
Morreale, Antonio;
Herranz, Fernando;
Sancho, Javier;
Ortiz, Ángel R.

Publication type:

Article

Kinetic analysis and modelling of the allosteric behaviour of liver and muscle glycogen phosphorylases.

Published in:

Journal of Molecular Recognition, 2006, v. 19, n. 5, p. 451, doi. 10.1002/jmr.772

By:

Cuadri-Tomé, Celia;
Barón, Carmen;
Jara-Pérez, Vicente;
Parody-Morreale, Antonio;
Martinez, Jose C.;
Cámara-Artigas, Ana

Publication type:

Article

A novel p38 MAPK docking-groove-targeted compound is a potent inhibitor of inflammatory hyperalgesia.

Published in:

Biochemical Journal, 2014, v. 459, n. 3, p. 427, doi. 10.1042/BJ20130172

By:

WILLEMEN, Hanneke L. D. M.;
CAMPOS, Pedro M.;
LUCAS, Elisa;
MORREALE, Antonio;
GIL-REDONDO, Rubén;
AGUT, Juan;
GONZÁLEZ, Florenci V.;
RAMOS, Paula;
HEIJNEN, Cobi;
MAYOR Jr, Federico;
KAVELAARS, Annemieke;
MURGA, Cristina

Publication type:

Article

Polyethylene Transformation Chain: Evaluation of Migratable Compounds.

Published in:

Polymers (20734360), 2025, v. 17, n. 3, p. 295, doi. 10.3390/polym17030295

By:

Vázquez-Loureiro, Patricia;
García-Batista, Nuria;
Morreale, Antonio;
Llorens-Chiralt, Raquel;
Villar, Hernando;
Bacaicoa, Beatriz;
Rodríguez Bernaldo de Quirós, Ana;
Sendón, Raquel

Publication type:

Article

A fast method for the determination of fractional contributions to solvation in proteins.

Published in:

Protein Science: A Publication of the Protein Society, 2006, v. 15, n. 11, p. 2525, doi. 10.1110/ps.062406706

By:

Talavera, David;
Morreale, Antonio;
Meyer, Tim;
Hospital, Adam;
Ferrer-Costa, Carles;
Gelpi, Josep Lluis;
de la Cruz, Xavier;
Soliva, Robert;
Luque, F. Javier;
Orozco, Modesto

Publication type:

Article

The amino terminal domain from Mrt4 protein can functionally replace the RNA binding domain of the ribosomal P0 protein.

Published in:

Nucleic Acids Research, 2009, v. 37, n. 11, p. 3514

By:

Rodríguez-Mateos, María;
Abia, David;
García-Gómez, Juan J.;
Morreale, Antonio;
de la Cruz, Jesús;
Santos, Cruz;
Remacha, Miguel;
Ballesta, Juan P. G.

Publication type:

Article

In vivo assembling of bacterial ribosomal protein L11 into yeast ribosomes makes the particles sensitive to the prokaryotic specific antibiotic thiostrepton.

Published in:

Nucleic Acids Research, 2007, v. 35, n. 21, p. 7109, doi. 10.1093/nar/gkm773

By:

García-Marcos, Alberto;
Morreale, Antonio;
Guarinos, Esther;
Briones, Elisa;
Remacha, Miguel;
Ortiz, Angel R.;
Ballesta, Juan P. G.

Publication type:

Article

Receptor-Based Virtual Screening and Biological Characterization of Human Apurinic/Apyrimidinic Endonuclease (Ape1) Inhibitors.

Published in:

ChemMedChem, 2012, v. 7, n. 12, p. 2168, doi. 10.1002/cmdc.201200372

By:

Ruiz, Federico M.;
Francis, Sandrea M.;
Tintoré, Maria;
Ferreira, Rubén;
Gil-Redondo, Rubén;
Morreale, Antonio;
Ortiz, Ángel R.;
Eritja, Ramon;
Fàbrega, Carmen

Publication type:

Article

Comparative Binding Energy (COMBINE) Analysis Supports a Proposal for the Binding Mode of Epothilones to β-Tubulin.

Published in:

ChemMedChem, 2012, v. 7, n. 5, p. 836, doi. 10.1002/cmdc.201200065

By:

Coderch, Claire;
Klett, Javier;
Morreale, Antonio;
Díaz, J. Fernando;
Gago, Federico

Publication type:

Article

In memoriam.

Published in:

Proteins, 2010, v. 78, n. 1, p. iii, doi. 10.1002/prot.22660

By:

Abia, David;
Bastolla, Ugo;
Chacón, Pablo;
Fábrega, Carme;
Gago, Federico;
Morreale, Antonio;
Tramontano, Anna

Publication type:

Article

gCOMBINE: A graphical user interface to perform structure-based comparative binding energy (COMBINE) analysis on a set of ligand-receptor complexes.

Published in:

Proteins, 2010, v. 78, n. 1, p. 162, doi. 10.1002/prot.22543

By:

Gil-Redondo, Rubén;
Klett, Javier;
Gago, Federico;
Morreale, Antonio

Publication type:

Article