| Polyproline II helix conformation in a proline-rich environment: a theoretical study JA Vila, HA Baldoni, DR Ripoll, A Ghosh, HA Scheraga Biophysical journal 86 (2), 731-742, 2004 | 78 | 2004 |
| Structure− Antifeedant Activity Relationship of Clerodane Diterpenoids. Comparative Study with Withanolides and Azadirachtin RD Enriz, HA Baldoni, MA Zamora, EA Jáuregui, ME Sosa, CE Tonn, ... Journal of agricultural and food chemistry 48 (4), 1384-1392, 2000 | 68 | 2000 |
| Molecular modeling study of dihydrofolate reductase inhibitors. Molecular dynamics simulations, quantum mechanical calculations, and experimental corroboration RD Tosso, SA Andujar, L Gutierrez, E Angelina, R Rodriguez, ... Journal of chemical information and modeling 53 (8), 2018-2032, 2013 | 62 | 2013 |
| Peptide models XXIV: An ab initio study on N-formyl-L-prolinamide with trans peptide bond. The existence or non-existence of αL and ϵL conformations HA Baldoni, AM Rodriguez, MA Zamora, GN Zamarbide, RD Enriz, ... Journal of Molecular Structure: THEOCHEM 465 (1), 79-91, 1999 | 51 | 1999 |
| A substituted sulfonamide and its Co (II), Cu (II), and Zn (II) complexes as potential antifungal agents JRA Diaz, M Fernández Baldo, G Echeverría, H Baldoni, D Vullo, ... Journal of enzyme inhibition and medicinal chemistry 31 (sup2), 51-62, 2016 | 48 | 2016 |
| Peptide models XXIX. cis–trans Isomerism of peptide bonds: ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide HA Baldoni, GN Zamarbide, RD Enriz, EA Jauregui, Ö Farkas, A Perczel, ... Journal of Molecular Structure: THEOCHEM 500 (1-3), 97-111, 2000 | 47 | 2000 |
| Predicting 13Cα chemical shifts for validation of protein structures JA Vila, ME Villegas, HA Baldoni, HA Scheraga Journal of biomolecular NMR 38, 221-235, 2007 | 46 | 2007 |
| Characteristics of Ramachandran maps of L-alanine diamides as computed by various molecular mechanics, semiempirical and ab initio MO methods.: A search for primary standard of … AM Rodrı́guez, HA Baldoni, F Suvire, RN Vázquez, G Zamarbide, ... Journal of Molecular Structure: THEOCHEM 455 (2-3), 275-301, 1998 | 38 | 1998 |
| Peptide Models XXXVIII. Proline conformers from X-ray crystallographic database and from ab initio computations I Hudáky, HA Baldoni, A Perczel Journal of Molecular Structure: THEOCHEM 582 (1-3), 233-249, 2002 | 37 | 2002 |
| Performance of density functional models to reproduce observed 13Cα chemical shifts of proteins in solution JA Vila, HA Baldoni, HA Scheraga Journal of computational chemistry 30 (6), 884-892, 2009 | 33 | 2009 |
| Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: a theoretical study JA Vila, DR Ripoll, HA Baldoni, HA Scheraga Journal of biomolecular NMR 24, 245-262, 2002 | 33 | 2002 |
| An exploratory ab initio study of the full conformational space of N-acetyl-l-cysteine-N-methylamide MA Zamora, HA Baldoni, JA Bombasaro, ML Mak, A Perczel, O Farkas, ... Journal of Molecular Structure: THEOCHEM 540 (1-3), 271-283, 2001 | 31 | 2001 |
| Structure-Activity relationship of clerodane Diterpenoids acting as antifeedant agents RD Enriz, HA Baldoni, EA Jauregui, ME Sosa, CE Tonn, OS Giordano Journal of Agricultural and Food Chemistry 42 (12), 2958-2963, 1994 | 31 | 1994 |
| Structural and thermodynamic characteristics of the exosite binding pocket on the human BACE1: A molecular modeling approach LJ Gutierrez, RD Enriz, HA Baldoni The Journal of Physical Chemistry A 114 (37), 10261-10269, 2010 | 30 | 2010 |
| New antitumoral acetogenin ‘Guanacone type’derivatives: isolation and bioactivity. Molecular dynamics simulation of diacetyl-guanacone I Barrachina, I Royo, HA Baldoni, N Chahboune, F Suvire, N DePedro, ... Bioorganic & medicinal chemistry 15 (13), 4369-4381, 2007 | 24 | 2007 |
| Looking for the interactions between omeprazole and amoxicillin in a disordered phase. An experimental and theoretical study MG Russo, MI Sancho, LMA Silva, HA Baldoni, T Venancio, J Ellena, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 156, 70-77, 2016 | 23 | 2016 |
| Luminescent lanthanide metal organic frameworks as chemosensing platforms towards agrochemicals and cations GE Gomez, M dos Santos Afonso, HA Baldoni, F Roncaroli, ... Sensors 19 (5), 1260, 2019 | 21 | 2019 |
| New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design LJ Gutierrez, E Angelina, A Gyebrovszki, L Fülöp, N Peruchena, ... Journal of Biomolecular Structure and Dynamics 35 (2), 413-426, 2017 | 19 | 2017 |
| Rational design of a famotidine–ibuprofen coamorphous system: An experimental and theoretical study MG Russo, HA Baldoni, YA Dávila, EV Brusau, JA Ellena, GE Narda The Journal of Physical Chemistry B 122 (37), 8772-8782, 2018 | 17 | 2018 |
| Fast and accurate computation of the 13C chemical shifts for an alanine‐rich peptide JA Vila, HA Baldoni, DR Ripoll, HA Scheraga Proteins: Structure, Function, and Bioinformatics 57 (1), 87-98, 2004 | 16 | 2004 |
