Jordi Munoz-Muriedas
Jordi Munoz-Muriedas
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Continuum solvation models: Dissecting the free energy of solvation
FJ Luque, C Curutchet, J Munoz-Muriedas, A Bidon-Chanal, I Soteras, ...
Physical Chemistry Chemical Physics 5 (18), 3827-3836, 2003
Enabling lead discovery for histone lysine demethylases by high-throughput RapidFire mass spectrometry
SE Hutchinson, MV Leveridge, ML Heathcote, P Francis, L Williams, ...
Journal of biomolecular screening 17 (1), 39-48, 2012
Interactions of hydrated Mg2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrational study
J Muñoz, J Sponer, P Hobza, M Orozco, FJ Luque
The Journal of Physical Chemistry B 105 (25), 6051-6060, 2001
Sites of metabolic substitution: investigating metabolite structures utilising ion mobility and molecular modelling
GJ Dear, J Munoz‐Muriedas, C Beaumont, A Roberts, J Kirk, JP Williams, ...
Rapid Communications in Mass Spectrometry 24 (21), 3157-3162, 2010
Evaluation of an in silico cardiac safety assay: using ion channel screening data to predict QT interval changes in the rabbit ventricular wedge
KA Beattie, C Luscombe, G Williams, J Munoz-Muriedas, DJ Gavaghan, ...
Journal of pharmacological and toxicological methods 68 (1), 88-96, 2013
Elucidation of drug metabolite structural isomers using molecular modeling coupled with ion mobility mass spectrometry
E Reading, J Munoz-Muriedas, AD Roberts, GJ Dear, CV Robinson, ...
Analytical chemistry 88 (4), 2273-2280, 2016
Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer's disease
J Munoz-Muriedas, JM Lopez, M Orozco, FJ Luque
Current pharmaceutical design 10 (25), 3131-3140, 2004
Identification and optimization of novel small c-Abl kinase activators using fragment and HTS methodologies
GL Simpson, SM Bertrand, JA Borthwick, N Campobasso, J Chabanet, ...
Journal of medicinal chemistry 62 (4), 2154-2171, 2019
Can Divalent Metal Cations Stabilize the Triplex Motif? Theoretical Study of the Interaction of the Hydrated Mg2+ Cation with the G−G·C Triplet
J Muñoz, JL Gelpi, M Soler-López, JA Subirana, M Orozco, FJ Luque
The Journal of Physical Chemistry B 106 (34), 8849-8857, 2002
A pharma-wide approach to address the genotoxicity prediction of primary aromatic amines
M Patel, M Kranz, J Munoz-Muriedas, JS Harvey, A Giddings, S Swallow, ...
Computational Toxicology 7, 27-35, 2018
Ensuring confidence in predictions: A scheme to assess the scientific validity of in silico models
M Hewitt, CM Ellison, MTD Cronin, M Pastor, T Steger-Hartmann, ...
Advanced Drug Delivery Reviews 86, 101-111, 2015
Configuration of a high-content imaging platform for hit identification and pharmacological assessment of JMJD3 demethylase enzyme inhibitors
A Mulji, C Haslam, F Brown, R Randle, B Karamshi, J Smith, R Eagle, ...
Journal of biomolecular screening 17 (1), 108-120, 2012
Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis
S Martín-Santamaría, J Muñoz-Muriedas, FJ Luque, F Gago
Journal of medicinal chemistry 47 (18), 4471-4482, 2004
Binding of 13-amidohuprines to acetylcholinesterase: Exploring the ligand-Induced conformational change of the Gly117-Gly118 peptide bond in the oxyanion hole
P Camps, E Gómez, D Muñoz-Torrero, A Badia, MV Clos, C Curutchet, ...
Journal of medicinal chemistry 49 (23), 6833-6840, 2006
Hydrophobic similarity between molecules: A MST‐based hydrophobic similarity index
J Muñoz, X Barril, B Hernández, M Orozco, FJ Luque
Journal of computational chemistry 23 (5), 554-563, 2002
Simplified descriptions of the topological distribution of hydrophilic/hydrophobic characteristics of molecules
X Barril, J Muñoz, FJ Luque, M Orozco
Physical Chemistry Chemical Physics 2 (21), 4897-4905, 2000
Excited state dynamics of some nonsteroidal anti-inflammatory drugs: A surface-hopping investigation
N Aguilera-Porta, I Corral, J Munoz-Muriedas, G Granucci
Computational and Theoretical Chemistry 1152, 20-27, 2019
Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM‐MST solvation models in 3D‐QSAR
T Ginex, J Muñoz‐Muriedas, E Herrero, E Gibert, P Cozzini, FJ Luque
Journal of Computational Chemistry 37 (13), 1147-1162, 2016
Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient
J Muñoz-Muriedas, S Perspicace, N Bech, S Guccione, M Orozco, ...
Journal of computer-aided molecular design 19, 401-419, 2005
Investigation into Small Molecule Isomeric Glucuronide Metabolite Differentiation Using In Silico and Experimental Collision Cross-Section Values
JRFB Connolly, J Munoz-Muriedas, C Lapthorn, D Higton, JPC Vissers, ...
Journal of the American Society for Mass Spectrometry 32 (8), 1976-1986, 2021
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