| Continuum solvation models in chemical physics: from theory to applications B Mennucci, R Cammi, W Interscience John Wiley & Sons, 2007 | 441 | 2007 |
| Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions IS Gutiérrez, FY Lin, K Vanommeslaeghe, JA Lemkul, KA Armacost, ... Bioorganic & Medicinal Chemistry 24 (20), 4812-4825, 2016 | 263 | 2016 |
| Exploring the binding sites of glycogen synthase kinase 3. Identification and characterization of allosteric modulation cavities V Palomo, I Soteras, DI Perez, C Perez, C Gil, NE Campillo, A Martinez Journal of medicinal chemistry 54 (24), 8461-8470, 2011 | 128 | 2011 |
| 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 | 119 | 2003 |
| 5-Imino-1, 2, 4-thiadiazoles: first small molecules as substrate competitive inhibitors of glycogen synthase kinase 3 V Palomo, DI Perez, C Perez, JA Morales-Garcia, I Soteras, S Alonso-Gil, ... Journal of Medicinal Chemistry 55 (4), 1645-1661, 2012 | 103 | 2012 |
| Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations I Soteras, C Curutchet, A Bidon-Chanal, M Orozco, FJ Luque Journal of Molecular Structure: THEOCHEM 727 (1), 29-40, 2005 | 101 | 2005 |
| Induction effects in metal cation–benzene complexes I Soteras, M Orozco, FJ Luque Physical Chemistry Chemical Physics 10 (19), 2616-2624, 2008 | 99 | 2008 |
| The impact of monovalent ion force field model in nucleic acids simulations A Noy, I Soteras, FJ Luque, M Orozco Physical Chemistry Chemical Physics 11 (45), 10596-10607, 2009 | 73 | 2009 |
| Effect of phosphodiesterase 7 (PDE7) inhibitors in experimental autoimmune encephalomyelitis mice. Discovery of a new chemically diverse family of compounds M Redondo, J Brea, DI Perez, I Soteras, C Val, C Perez, ... Journal of Medicinal Chemistry 55 (7), 3274-3284, 2012 | 68 | 2012 |
| MST continuum study of the hydration free energies of monovalent ionic species C Curutchet, A Bidon-Chanal, I Soteras, M Orozco, FJ Luque The Journal of Physical Chemistry B 109 (8), 3565-3574, 2005 | 62 | 2005 |
| Derivation of distributed models of atomic polarizability for molecular simulations I Soteras, C Curutchet, A Bidon-Chanal, F Dehez, JG Ángyán, M Orozco, ... Journal of Chemical Theory and Computation 3 (6), 1901-1913, 2007 | 53 | 2007 |
| Polarizable intermolecular potentials for water and benzene interacting with halide and metal ions F Archambault, C Chipot, I Soteras, FJ Luque, K Schulten, F Dehez Journal of chemical theory and computation 5 (11), 3022-3031, 2009 | 42 | 2009 |
| Modeling induction phenomena in intermolecular interactions with an ab initio force field F Dehez, JG Ángyán, IS Gutiérrez, FJ Luque, K Schulten, C Chipot Journal of Chemical Theory and Computation 3 (6), 1914-1926, 2007 | 41 | 2007 |
| The boron–boron single bond in diborane (4) as a non-classical electron donor for hydrogen bonding I Alkorta, I Soteras, J Elguero, JE Del Bene Physical Chemistry Chemical Physics 13 (31), 14026-14032, 2011 | 38 | 2011 |
| Structural and energetic study of cation–π–cation interactions in proteins JLCC Silvana De Souza Pinheiro, Ignacio Soteras, Josep Lluis Gelpí, François ... Physical Chemistry Chemical Physics, 2017 | 33 | 2017 |
| Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies I Soteras, M Orozco, FJ Luque Journal of computer-aided molecular design 24 (4), 281-291, 2010 | 33 | 2010 |
| Boron‐Based Dipolar Multicomponent Reactions: Simple Generation of Substituted Aziridines, Oxazolidines and Pyrrolidines N Kielland, F Catti, D Bello, N Isambert, I Soteras, FJ Luque, R Lavilla Chemistry-A European Journal 16 (26), 7904-7915, 2010 | 27 | 2010 |
| Benzoderivatives of nucleic acid bases as modified DNA building blocks O Huertas, JR Blas, I Soteras, M Orozco, FJ Luque The Journal of Physical Chemistry A 110 (2), 510-518, 2006 | 24 | 2006 |
| Performance of the IEF-MST Solvation Continuum Model in a Blind Test Prediction of Hydration Free Energies† I Soteras, F Forti, M Orozco, FJ Luque The Journal of Physical Chemistry B 113 (27), 9330-9334, 2009 | 23 | 2009 |
| On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates I Soteras, O Lozano, A Gómez-Esqué, C Escolano, M Orozco, M Amat, ... Journal of the American Chemical Society 128 (20), 6581-6588, 2006 | 23 | 2006 |
