Biblio

Found 46 results
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C
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)
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)
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)
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)
Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model., Curutchet, Carles, Orozco Modesto, F Luque Javier, Mennucci Benedetta, and Tomasi Jacopo , J Comput Chem, 2006 Nov 30, Volume 27, p.1769-80, (2006)
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)
M
Molecular basis of Arginine and Lysine DNA sequence-dependent thermo-stability modulation, Martin, Benjamin, Dans Pablo D., Wieczór Milosz, Villegas Núria, Brun-Heath Isabelle, Battistini Federica, Terrazas Montserrat, and Orozco Modesto , PLoS computational biology, 01/2022, Volume 18, Issue 1, p.e1009749 - e1009749, (2022)
Backbone FC-H···O hydrogen bonds in 2’F-substituted nucleic acids., Martín-Pintado, Nerea, Deleavey Glen F., Portella Guillem, Campos-Olivas Ramón, Orozco Modesto, Damha Masad J., and González Carlos , Angew Chem Int Ed Engl, 2013 Nov 11, Volume 52, p.12065-8, (2013)
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)
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)
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)
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)
P
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)
S
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)
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)
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)
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)
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)
Theoretical study of the guanine –> 6-thioguanine substitution in duplexes, triplexes, and tetraplexes., Spacková, Nad’a, Cubero Elena, Sponer Jiri, and Orozco Modesto , J Am Chem Soc, 2004 Nov 10, Volume 126, p.14642-50, (2004)
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)
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)
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)