Publications

2016

M.T.C. Martins-Costa, J. M. Anglada, and M. F. Ruiz-López. Structure of hydrogen tetroxide in gas phase and in aqueous environments: relationship to the hydroperoxyl radical self-reaction. Struct. Chem, 2016, 27, 231

Aroa Dominguez, Marc Puigmartı́, M Pilar Bosch, Gloria Rosell, Ramon Crehuet, Antonio Ortiz, Carmen Quero, Angel Guerrero. Synthesis, Functional Assays, Electrophysiological Activity, and Field Tests of Pheromone Antagonists of the Tomato Leafminer, Tuta absoluta. J. Agric. Food Chem., 2016, 64, 3523–3532

Josep M. Anglada and Albert Solé. Impact of the water dimer on the atmospheric reactivity of carbonyl oxides. Phys.Chem.Chem.Phys., 2016, 18, 17698-17712

Josep M Anglada, Ramon Crehuet, Joseph S Francisco. The Stability of α‐Hydroperoxyalkyl Radicals. Chem. Eur. J., 2016, 22, 18092-18100

Tiago N Cordeiro, Po-chia Chen, Alfredo De Biasio, Nathalie Sibille, Francisco J Blanco, Jochen S Hub, Ramon Crehuet, Pau Bernadó. Disentangling polydispersity in the PCNA− p15PAF complex, a disordered, transient and multivalent macromolecular assembly. Nucl. Acids Res., 2016, ,

2015

Josep M. Anglada, Marilia Martins-Costa, Joseph S. Francisco, and Manuel F. Ruiz-López. Interconnection of Reactive Oxygen Species Chemistry across the Interfaces of Atmospheric, Environmental, and Biological Processes.. Acc. Chem. Res, 2015, 48, 575

Sanchez-Martinez, M.; Field, M.; Crehuet, R. Enzymatic Minimum Free Energy Path Calculations Using Swarms of Trajectories. J. Phys. Chem. B, 2015, 119 (3), 1103–1113

Natalia Kanaan, Ramon Crehuet, Petra Imhof. Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations. J. Phys. Chem. B, 2015, 119, 12365–12380

Enrique Marcos, Melchor Sanchez-Martinez, Ramon Crehuet. Interplay between Enzyme Function and Protein Dynamics: A Multiscale Approach to the Study of the NAG Kinase Family and Two Class II Aldolases. Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods, 2015, , 127-150

2014

Josep M Anglada, Santiago Olivella, Albert Solé. Unexpected Reactivity of Amidogen Radical in the Gas Phase Degradation of Nitric Acid. J. Am. Chem. Soc, 2014, 136, 6834

J.M. Anglada, M. Martins-Costa, M.F. Ruiz-López, J.S. Francisco. Spectroscopic signatures of ozone at the air-water interface and photochemistry implications. Proc. Natl. Acad. Sci., 2014, 111, 11618

Sanchez-Martinez, M.; Crehuet, R. Application of the Maximum Entropy Principle to Determine Ensembles of Intrinsically Disordered Proteins from Residual Dipolar Couplings. Phys. Chem. Chem. Phys, 2014, 16 (47), 26030–26039

Ramon Crehuet, David Mormeneo, Josep M Anglada, Antonio Delgado. Mechanistic studies on the intramolecular cyclization of O-tosyl phytosphingosines to jaspines. Nat. Prod. Commun., 2014, 9, 1087-1090

Josep M Anglada, Santiago Olivella, Albert Solé. Atmospheric formation of the NO3 radical from gas-phase reaction of HNO3 acid with the NH2 radical: proton-coupled electron-transfer versus hydrogen atom transfer mechanisms.. Phys.Chem.Chem.Phys., 2014, 16, 19437-19445

E. Marcos, J.M. Anglada, M Torrent-Sucarrat. Effect of the Meso-Substituent in the Huckel-to-Mobius Topological Switches.. J. Org. Chem., 2014, 2014, 79, 5036-5046

2013

Josep M Anglada, Gerald J Hoffman, Lyudmila V Slipchenko, Marilia TC Martins-Costa, Manuel F Ruiz-López, Joseph S Francisco. The Atmospheric Significance of Water Clusters and Ozone-Water Complexes. J. Phys. Chem. A, 2013, 117, 10381 - 10396

Josep M Anglada, Santiago Olivella, Albert Solé. The reaction of formaldehyde carbonyl oxide with the methyl peroxy radical and its relevance in the chemistry of the atmosphere. Phys. Chem. Chem. Phys, 2013, 15, 18921-18933

Solvejg Jørgensen, Camilla Jensen, Henrik G. Kjaergaard and Josep M. Anglada. The Gas-Phase Reaction of Methane Sulfonic Acid with Hydroxyl Radical without and with Water Vapor. Phys Chem Chem. Phys, 2013, 15, 5140

Sanchez-Martinez, M.; Marcos, E.; Tauler, R.; Field, M.; Crehuet, R. Conformational Compression and Barrier Height Heterogeneity in the N-Acetylglutamate Kinase. J. Phys. Chem. B, 2013, 117 (46), 14261–14272

Iglesias, J.; Sanchez-Martínez, M.; Crehuet, R. Visualizing Cooperative Secondary Structure Elements in Protein Ensembles SS-Map. Intrinsically Disord. Proteins, 2013, 1 (June), e25323

2012

Miquel Torrent-Sucarrat, Josep S. Francisco, and Josep M. Anglada. Sulfuric Acid as Autocatalyst in the Formation of Sulfuric Acid. J. Am. Chem Soc, 2012, 134, 20632–20644

Robert J. Buszek, Miquel Torrent-Sucarrat, Josep M. Anglada, and Joseph S. Francisco. The Effects of a Single Water molecule on the OH + H2O2 reaction. J. Phys. Chem. A, 2012, 116, 5821- 5829

Marilia T. C. Martins-Costa, Josep M. Anglada, Joseph S. Francisco and Manuel F. Ruiz-Lopez. Reactivity of volatile organic compounds at the surface of a water droplet. J. Am. Chem. Soc, 2012, 134, 11821

Marilia T. C. Martins-Costa, Josep M. Anglada, Joseph S. Francisco and Manuel F. Ruiz-Lopez. Reactivity of small radicals of atmospheric interest at the air/water interface. Angew. Chemie. Int. Engl. Ed., 2012, 124, 5509

Josep M. Anglada, Miquel Torrent-Sucarrat,[aManuel F. Ruiz-Lopez, and Marilia Martins-Costa. Is the HO4- Anion a Key Species in the Aqueous-Phase Decomposition of Ozone?. Chem. Eur. J, 2012, 18, 13435

Marcos, E.; Jiménez, A.; Crehuet, R. Dynamic Fingerprints of Protein Thermostability Revealed by Long Molecular Dynamics. J. Chem. Theory Comput, 2012, 8 (3), 1129–1142

2011

J. M. Anglada, J. González, and M. Torrent-Sucarrat. Effect of the Substituents on the Reactivity of Carbonyl Oxides. A Theoretical study on the Reaction of Substituted Carbonyl Oxides with Water.. Phys. Chem. Chem. Phys, 2011, 13, 13034 - 13045

J. Gonzalez ,J. M. Anglada, R. J. Buszek and J. S. Francisco. The Impact of Water on the OH + HOCl Reaction. J. Am. Chem. Soc, 2011, 133, 3345-3353

R. J. Buszek, J. S. Francisco and Josep M. Anglada. Water Effects on Atmospheric Reactions. Int. Rev. Phys. Chem, 2011, 30, 335-369

Javier Gonzalez, Marc Caballero, Antoni Aguilar-Mogas, Miquel Torrent-Sucarrat, Ramon Crehue, Albert Solé, Xavier Giménez, Santiago Olivella, Josep M. Bofill and Josep M. Anglada. The reaction between HO and (H2O)n, (n=1,3) clusters. Reaction mechanisms and tunneling effects. Theor. Chem. Acc, 2011, 128, 579

Marilia Martins-Costa, Josep M. Anglada, Manuel F. Ruiz-López. Structure, stability and dynamics of hydrogen polyoxides. Int. J.. Quantum Chem, 2011, 111, 1543

Garrabou, X.; Joglar, J.; Parella, T.; Crehuet, R.; Bujons, J.; Clapes, P. Redesign of the Phosphate Binding Site of L-Rhamnulose-1-Phosphate Aldolase towards a Dihydroxyacetone Dependent Aldolase. Adv. Synth. Catal., 2011, 353 (1), 89-99

Marcos, E.; Mestres, P.; Crehuet, R. Crowding Induces Differences in the Diffusion of Thermophilic and Mesophilic Proteins: A New Look at Neutron Scattering Results. Biophys. J, 2011, 101 (11), 2782–2789

Marcos, E.; Crehuet, R.; Bahar, I. Changes in Dynamics upon Oligomerization Regulate Substrate Binding and Allostery in Amino Acid Kinase Family Members.. PLoS Comput. Biol., 2011, 7 (9), e1002201

2009

Josep M. Anglada and Javier Gonzalez. Different Catalytic Effects of a Single Water Molecule. The Gas-Phase Reaction of Formic Acid with Hydroxyl Radical in Water Vapor. ChemPhysChem, 2009, 10, 3034

Jiménez, A.; Clapés, P.; Crehuet, R. Protein Flexibility and Metal Coordination Changes in DHAP-Dependent Aldolases. Chem. -Eur. J., 2009, 15 (6), 1422–1428

2008

Jiménez, A.; Clapés, P.; Crehuet, R. A Dynamic View of Enzyme Catalysis. J. Mol. Model, 2008, 14 (8), 35–746

Marcos, E.; Crehuet, R.; Anglada, J. M.. Inductive and External Electric Field Effects in Pentacoordinated Phosphorus Compounds. J. Chem. Theory Comput, 2008, 4 (1), 49–63

2007

Alex Mansergas and Josep M. Anglada. The Gas-Phase Reaction between O3 and HO Radical. A Theoretical Study. ChemPhysChem, 2007, 8, 1534-1539

Crehuet, R.; Field, M. J. A Transition Path Sampling Study of the Reaction Catalyzed by the Enzyme Chorismate Mutase. J. Phys. Chem. B, 2007, 111 (20), 5708–5718

2005

Crehuet, R.; Bofill, J. M. The Reaction Path Intrinsic Reaction Coordinate Method and the Hamilton-Jacobi Theory. J. Phys. Chem. B, 2005, 122 (23), 234105

2003

Crehuet, R.; Field, M. J. A Temperature-Dependent Nudged-Elastic-Band Algorithm. J. Chem. Phys, 2003, 118 (21), 9563–9571

2002

J. M. Anglada, P. Aplincourt, J. M. Bofill, D. Cremer.. Atmospheric formation of OH radicals from the alkene ozonolysis under humit conditions. ChemPhysChem, 2002, 2, 215-221

Crehuet, R.; Bofill, J. M.; Anglada, J. M. A New Look at the Reduced-Gradient-Following Path.. Theor. Chem. Accounts Theory, Comput. Model. (Theoretica Chim. Acta), 2002, 107 (3), 130–139

2001

Dieter Cremer, Ramon Crehuet and Josep Anglada. The Ozonolysis of Acetylene – A Quantum Chemical Investigation. J. Am. Chem. Soc, 2001, 123, 6127-6141

R. Crehuet, J. M. Anglada and J.M. Bofill. The tropospheric formation of hydroxymethyl hydroperoxide, formic acid, H2O2 and OH from carbonyl oxide in presence of water vapour. A theoretical study on the reaction mechanism.. Chem. -Eur. J., 2001, 7, 2227-2235

Anglada, J. M.; Besalú, E.; Bofill, J. M.; Crehuet, R. On the Quadratic Reaction Path Evaluated in a Reduced Potential Energy Surface Model and the Problem to Locate Transition States. J. Comput. Chem, 2001, 22 (4), 387–406

1999

J. M. Anglada, R. Crehuet and J. M. Bofill. The Ozonolysis of Ethylene. A Theoretical Study on the Gas Phase Reaction Mechanism.. Chem. -Eur. J, 1999, 5, 1809-1821