| Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles R Casasnovas, J Ortega‐Castro, J Frau, J Donoso, F Munoz International Journal of Quantum Chemistry 114 (20), 1350-1363, 2014 | 120 | 2014 |
| Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods R Casasnovas, J Frau, J Ortega-Castro, A Salvà, J Donoso, F Muñoz Journal of Molecular Structure: THEOCHEM 912 (1-3), 5-12, 2009 | 79 | 2009 |
| Avoiding gas-phase calculations in theoretical pK a predictions R Casasnovas, D Fernández, J Ortega-Castro, J Frau, J Donoso, F Munoz Theoretical Chemistry Accounts 130, 1-13, 2011 | 76 | 2011 |
| Isodesmic reaction for pK a calculations of common organic molecules S Sastre, R Casasnovas, F Munoz, J Frau 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012 …, 2014 | 66 | 2014 |
| The hypotensive drug 2-hydroxyoleic acid modifies the structural properties of model membranes F Barceló, J Prades, SS Funari, J Frau, R Alemany, PV Escribá Molecular membrane biology 21 (4), 261-268, 2004 | 66 | 2004 |
| Conceptual DFT study of the local chemical reactivity of the colored BISARG melanoidin and its protonated derivative J Frau, D Glossman-Mitnik Frontiers in Chemistry 6, 136, 2018 | 65 | 2018 |
| The pyridoxamine action on Amadori compounds: A reexamination of its scavenging capacity and chelating effect M Adrover, B Vilanova, J Frau, F Muñoz, J Donoso Bioorganic & medicinal chemistry 16 (10), 5557-5569, 2008 | 64 | 2008 |
| DFT studies on Schiff base formation of vitamin B6 analogues. Reaction between a pyridoxamine-analogue and carbonyl compounds J Ortega-Castro, M Adrover, J Frau, A Salvà, J Donoso, F Muñoz The Journal of Physical Chemistry A 114 (13), 4634-4640, 2010 | 63 | 2010 |
| Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins J Frau, D Glossman-Mitnik Theoretical Chemistry Accounts 137 (5), 67, 2018 | 60 | 2018 |
| DFT studies on Schiff base formation of vitamin B6 analogues A Salvà, J Donoso, J Frau, F Muñoz The Journal of Physical Chemistry A 107 (44), 9409-9414, 2003 | 59 | 2003 |
| Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of … J Frau, N Flores-Holguín, D Glossman-Mitnik Marine Drugs 16 (9), 302, 2018 | 58 | 2018 |
| Molecular reactivity and absorption properties of melanoidin blue-G1 through conceptual DFT J Frau, D Glossman-Mitnik Molecules 23 (3), 559, 2018 | 58 | 2018 |
| Theoretical study on the distribution of atomic charges in the Schiff bases of 3-hydroxypyridine-4-aldehyde and alanine. The effect of the protonation state of the pyridine and … R Casasnovas, A Salvà, J Frau, J Donoso, F Muñoz Chemical Physics 355 (2-3), 149-156, 2009 | 58 | 2009 |
| Theoretical calculations of β‐lactam antibiotics. III. AM1, MNDO, and MINDO/3 calculations of hydrolysis of β‐lactam compound (azetidin‐2‐one ring) J Frau, J Donoso, F Munoz, FG Blanco Journal of computational chemistry 13 (6), 681-692, 1992 | 58 | 1992 |
| Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin J Frau, D Glossman-Mitnik Computational and Theoretical Chemistry 1134, 22-29, 2018 | 53 | 2018 |
| A coarse-grained molecular dynamics approach to the study of the intrinsically disordered protein α-synuclein R Ramis, J Ortega-Castro, R Casasnovas, L Mariño, B Vilanova, ... Journal of chemical information and modeling 59 (4), 1458-1471, 2019 | 51 | 2019 |
| Conceptual DFT descriptors of amino acids with potential corrosion inhibition properties calculated with the latest minnesota density functionals J Frau, D Glossman-Mitnik Frontiers in Chemistry 5, 16, 2017 | 47 | 2017 |
| Computational prediction of the pKas of small peptides through conceptual DFT descriptors J Frau, N Hernández-Haro, D Glossman-Mitnik Chemical Physics Letters 671, 138-141, 2017 | 46 | 2017 |
| A molecular electron density theory study of the chemical reactivity of cis-and trans-resveratrol J Frau, F Muñoz, D Glossman-Mitnik Molecules 21 (12), 1650, 2016 | 46 | 2016 |
| Blue M2: An intermediate melanoidin studied via conceptual DFT J Frau, D Glossman-Mitnik Journal of Molecular Modeling 24 (6), 138, 2018 | 44 | 2018 |
