RINALDI TOSI, MARTÍN E.; PALERMO, VALERIA; GIANNINI, FERNANDO A.; FERNÁNDEZ BALDO, MARTÍN A.; DÍAZ, JORGE R. A.; LIMA, BEATRIZ; FERESIN, GABRIELA E.; ROMANELLI, GUSTAVO P.; BALDONI, HÉCTOR A.

N ‐Sulfonyl‐1,2,3,4‐tetrahydroisoquinoline Derivatives: Synthesis, Antimicrobial Evaluations, and Theoretical Insights

Chemistry and Biodiversity; Año: 2023

RODRIGO D. TOSSO; M. NATALIA C. ZARYCZ; AYELÉN SCHIEL; LUISA GOICOECHEA MORO; HÉCTOR A. BALDONI; EMILIO ANGELINA; RICARDO D. ENRIZ

Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2022

GUTIÉRREZ, LUCAS J.; TOSSO, RODRIGO D.; ZARYCZ, M. NATALIA C.; ENRIZ, RICARDO D.; BALDONI, HÉCTOR A.

Epitopes mapped onto SARS-CoV-2 receptor-binding motif by five distinct human neutralising antibodies

MOLECULAR SIMULATION; Año: 2022 p. 1 - 11

ANDÚJAR, SEBASTIÁN A.; GUTIÉRREZ, LUCAS J.; ENRIZ, RICARDO D.; BALDONI, HÉCTOR A.

Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation

MOLECULAR SIMULATION; Año: 2021 vol. 47 p. 1443 - 1454

RUSSO, MARCOS G.; CLAVIJO, JUAN C. TENORIO; ALVAREZ, NATALIA; BALDONI, HECTOR A.; BRUSAU, ELENA V.; ELLENA, JAVIER; NARDA, GRISELDA E.

Synthesis, Crystal Structure and Physicochemical Characterization of Two Ni(II)-Famotidine Metal Complexes

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY; Año: 2021 vol. 51 p. 337 - 351

ELENA VÁZQUEZ; SOFÍA PIGUILLEM; SANTIAGO RUBIO; JORGE DÍAZ; HECTOR BALDONI; ENRIQUE VEGA; MARTIN MASUELLI

Structural Analysis of Xanthan GUM-FE (III) Capsules

Academic Journal of Chemistry; Año: 2020 vol. 5 p. 31 - 40

GOMEZ, GERMÁN E.; DOS SANTOS AFONSO, MARÍA; BALDONI, HÉCTOR A.; RONCAROLI, FEDERICO; SOLER-ILLIA, GALO J. A. A.

Luminescent Lanthanide Metal Organic Frameworks as Chemosensing Platforms towards Agrochemicals and Cations

SENSORS; Año: 2019 vol. 19

LARZÁBAL, MARIANO; BALDONI, HECTOR A.; SUVIRE, FERNANDO D.; CURTO, LUCRECIA M.; GOMEZ, GABRIELA E.; DA SILVA, WANDERSON MARQUES; GIUDICESSI, SILVANA L.; CAMPERI, SILVIA A.; DELFINO, JOSE M.; CATALDI, ANGEL A.; ENRIZ, DANIEL

An inhibitory mechanism of action of coiled‐coil peptides against type three secretion system from enteropathogenic Escherichia coli

JOURNAL OF PEPTIDE SCIENCE : AN OFFICIAL PUBLICATION OF THE EUROPEAN PEPTIDE SOCIETY.; Año: 2019 vol. 25

RUSSO, MARCOS G.; BALDONI, HECTOR A.; DÁVILA, YAMINA A.; BRUSAU, ELENA V.; ELLENA, JAVIER A.; NARDA, GRISELDA E.

Rational Design of a Famotidine–Ibuprofen Coamorphous System: An Experimental and Theoretical Study

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2018 vol. 122 p. 8772 - 8782

GUTIERREZ, L.J.; ANGELINA, E.; GYEBROVSZKI, A.; FÜLÖP, L.; PERUCHENA, N.; BALDONI, H. A.; PENKE, B.; ENRIZ, R. D.

New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS; Año: 2017 vol. 35 p. 413 - 426

SIANO, ALVARO; GARIBOTTO, FRANCISCO F.; ANDUJAR, SEBASTIAN A.; BALDONI, HECTOR A.; TONARELLI, GEORGINA G.; ENRIZ, RICARDO D.

Molecular design and synthesis of novel peptides from amphibians skin acting as inhibitors of cholinesterase enzymes

JOURNAL OF PEPTIDE SCIENCE : AN OFFICIAL PUBLICATION OF THE EUROPEAN PEPTIDE SOCIETY.; Año: 2017 vol. 23 p. 236 - 244

DIAZ, J.R.A; FERNANDEZ BALDO, M.A.; ECHEVERRIA, G.; BALDONI, H. A.; VULLO, D. ; SORIA, B.D.; SUPURAN, C.T.; CAMI, G.E.

A substituted sulfonamide and its Co (II), Cu (II) and Zn (II) complexes as potential antifungal agents.

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY; Lugar: Londres; Año: 2016 vol. 31 p. 51 - 62

RUSSO, M.G.; SANCHO, M.I.; SILVA, L.M.A.; BALDONI, H. A.; VENANCIO, V.; ELLENA, J.; NARDA, G. E.

Looking for the interactions between omeprazole and amoxicillin in a disordered phase. An experimental and theoretical study

SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.; Año: 2016 vol. 156 p. 70 - 77

GUTIERREZ, L.J.; ANDUJAR, S.A.; ENRIZ, R. D.; BALDONI, H. A.

Structural and functional insights into the anti-BACE1 Fab fragment that recognizes the BACE1 exosite

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS; Año: 2014 vol. 32 p. 1421 - 1433

TOSSO, R.; ANDUJAR, S.; GUTIERREZ, L.; ANGELINA, E.; RODRÍGUEZ, R.; NOGUERAS, M.; BALDONI, H.; SUVIRE, F.; COBO, J.; ENRIZ, R.

Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2013 vol. 53 p. 2018 - 2032

LUCAS J. GUTIERREZ; RICARDO D. ENRIZ; HECTOR A. BALDONI

Structural and Thermodynamic Characteristics of the Exosite Binding Pocket on the Human BACE1: A Molecular Modeling Approach

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2010 vol. 114 p. 10261 - 10269

VILA, J. A.; BALDONI, H. A.; SCHERAGA, H. A.

Performance of Density Functional Models to Reproduce Observed 13Ca Chemical Shifts of Proteins in Solution

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2009 vol. 30 p. 884 - 892

GUTIERREZ, L.J.; ENRIZ, R.D.; BALDONI, H.A.

Conformational and electronic study of cis-peptides (non-proline residues) occurring in natural proteins

JOURNAL OF MOLECULAR STRUCTURE; Lugar: Amsterdan; Año: 2009 vol. 934 p. 103 - 111

BARRACHINA, I.; ROYO, I.; BALDONI, H. A.; CHAHBOUNE, N.; SUVIRE, F.; DEPEDRO, N., ZAFRA-POLO, M.C., BERMEJO, A., EL AOUAD, N., CABEDO, N., SAEZ, J., TORMO, J.R., ENRIZ, R.D. AND CORTES, D.

New antitumoral acetogenin "Guanacone type" derivatives: Isolation and bioactivity. Molecular dynamics simulation of diacetyl-guanacone

BIOORGANIC & MEDICINAL CHEMISTRY.; Lugar: Amsterdam; Año: 2007 vol. 15 p. 4369 - 4381

VILA, J. A. ; VILLEGAS, M. E.; BALDONI, H. A. ; SCHERAGA, H. A.

Predicting 13Ca chemical shifts for validation of protein structures.

JOURNAL OF BIOMOLECULAR NMR; Lugar: Amsterdam; Año: 2007 vol. 38 p. 221 - 235

ENRIZ, R. D.; MORALES, M. E; BALDONI, H. A.; FREILE, M. L.

Ab initio and DFT Search for Conformational Transition States of N-formyl-L-Prolinamide.

Journal of the Argentine Chemical Society; Lugar: Buenos Aires; Año: 2006 vol. 94 p. 49 - 65

BOMBASARO, J.A.; ZAMORA, M.A.; BALDONI, H.A. ; ENRIZ, R. D.

An exhaustive Conformational Analysis of N-acetyl-L-Cysteine-N-methylamide. Identification of the Complete set of Interconversio Pathway on the Ab initio and DFT Potential Energy Hypersurface

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Columbus; Año: 2005 vol. 109 p. 874 - 884

ENRIZ, R.D.; MORALES, M. E. ; BALDONI, H. A.

Conformational Study of cis and trans n-formyl-N´-methyl-L-glycine-N-amide and n-acetyl-N´-methyl-L-glycine-N-methylamide. An ab initio and DFT Study.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Lugar: Amsterdam; Año: 2005 vol. 731 p. 177 - 185

VILA, JORGE A.; BALDONI, HÉCTOR A.; SCHERAGA, HAROLD A.

Position dependence of the 13C chemical shifts of α-helical model peptides. Fingerprint of the 20 naturally occurring amino acids

PROTEIN SCIENCE; Año: 2004 vol. 13 p. 2939 - 2948

VILA, JORGE A.; BALDONI, HÉCTOR A.; RIPOLL, DANIEL R.; SCHERAGA, HAROLD A.

Fast and accurate computation of the 13C chemical shifts for an alanine-rich peptide

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2004 vol. 57 p. 87 - 98

VILA, JORGE A.; BALDONI, HÉCTOR A.; RIPOLL, DANIEL R.; SCHERAGA, HAROLD A.

Unblocked statistical-coil tetrapeptides in aqueous solution: Quantum-chemical computation of the carbon-13 NMR chemical shifts

JOURNAL OF BIOMOLECULAR NMR; Año: 2003 vol. 26 p. 113 - 130

VILA, JORGE A.; RIPOLL, DANIEL R.; BALDONI, HÉCTOR A.; SCHERAGA, HAROLD A.

Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: A theoretical study

JOURNAL OF BIOMOLECULAR NMR; Año: 2002 vol. 24 p. 245 - 262

HUDÁKY, ILONA; BALDONI, HECTOR A.; PERCZEL, ANDRÁS

Peptide models XXXVIII. Proline conformers from X-ray crystallographic database and from ab initio computations

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2002 vol. 582 p. 233 - 249

ZAMORA, M.A.; BALDONI, H.A.; RODRIGUEZ, A.M.; ENRIZ, R.D.; SOSA, C.P.; PERCZEL, A.; KUCSMAN, A.; FARKAS, O.; DERETEY, E.; VANK, J.C.; CSIZMADIA, I.G.

Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in N-acetyl-L-cysteine-N-methylamide and N-formyl-L-cysteinamide in their γL-backbone conformations

CANADIAN JOURNAL OF CHEMISTRY; Año: 2002 vol. 80 p. 832 - 844

ZAMORA, M.A.; BALDONI, H.A.; BOMBASARO, J.A.; MAK, M.L.; PERCZEL, A.; FARKAS, O.; ENRIZ, R.D.

C-N rotational barriers in aromatically substituted styrylformamides: An AM1 study utilizing the conductor like screening model for real solvents

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2001 vol. 540 p. 47 - 52

ZAMORA, M.A.; BALDONI, H.A.; BOMBASARO, J.A.; MAK, M.L.; PERCZEL, A.; FARKAS, O.; ENRIZ, R.D.

An exploratory ab initio study of the full conformational space of N-acetyl-L-cysteine-N-methylamide

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2001 vol. 540 p. 271 - 283

ENRIZ, RICARDO D.; BALDONI, HÉCTOR A.; ZAMORA, MIGUEL A.; JÁUREGUI, ESTEBAN A.; SOSA, MARTA E.; TONN, CARLOS E.; LUCO, JUAN M.; GORDALIZA, MARINA

Structure-antifeedant activity relationship of clerodane diterpenoids. Comparative study with withanolides and azadirachtin

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY; Año: 2000 vol. 48 p. 1384 - 1392

BALDONI, H.A.; ZAMARBIDE, G.N.; ENRIZ, R.D.; JAUREGUI, E.A.; FARKAS, Ö.; PERCZEL, ANDRÁS; SALPIETRO, S.J.; CSIZMADIA, I.G.

Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2000 vol. 500 p. 97 - 111

RODRÍGUEZ, A.M.; GIANNINI, F.A.; SUVIRE, F.D.; BALDONI, H.A.; FURLÁN, R.; ZACCHINO, S.A.; BEKE, G.; MÁTYUS, P.; ENRIZ, R.D.; CSIZMADIA, I.G.

Correlation of antifungal activity of selected α-substituted acetophenones with their keto-enol tautomerization energy

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2000 vol. 504 p. 35 - 50

GIANNINI, F.A.; DEVIA, C; RODRIGUEZ, ANA M.; ENRIZ, R. D.; SUVIRE, F.D.; BALDONI, H. A.; FURLAN, R. ; ZACCHINO, S.A.

The Importance of Keto-Enol Forms of Arylpropanoids Acting as Antifungal Compounds

MOLECULES; Lugar: Basel; Año: 2000 vol. 5 p. 580 - 582

BALDONI, H.A.; ENRIZ, R.D.; CSIZMADIA, I.G.

Quantitative multidimensional conformational analysis of azadirachtin

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1999 vol. 463 p. 251 - 270

BALDONI, HECTOR A.; RODRIGUEZ, ANA M.; ZAMORA, MIGUEL A.; ZAMARBIDE, GRACIELA N.; ENRIZ, RICARDO D.; FARKAS, ÖDÖN; CSÀSZÀR, PAL; TORDAY, LADISLAUS L.; SOSA, CARLOS P.; JÀKLI, IMRE; PERZEL, ANDRÀS; PAPP, JULIUS GY.; HOLLOSI, MIKLOS; CSIZMADIA, IMRE G.

Peptide models XXIV: An ab initio study on N-formyl-L-prolinamide with trans peptide bond. The existence or non-existence of α(L) and ε(L) conformations

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1999 vol. 465 p. 79 - 91

RODRÍGUEZ, A.M.; GIANNINI, F.A.; BALDONI, H.A.; SUVIRE, F.D.; ZACCHINO, S.; ENRIZ, R.D.; CSASZAR, P.; CSIZMADIA, I.G.

Exploratory molecular orbital calculations on the keto and enol forms of selected antifungals and those of side-chain substituted acetophenone model compounds

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1999 vol. 463 p. 283 - 303

RODRÍGUEZ, A.M.; GIANNINI, F.A.; BALDONI, H.A.; SANTAGATA, L.N.; ZAMORA, M.A.; ZACCHINO, S.; SOSA, C.P.; ENRIZ, R.D.; CSIZMADIA, I.G.

Conformational potential energy curves of acetophenone and α- substituted acetophenones

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1999 vol. 463 p. 271 - 281

RODRÍGUEZ, ANA M.; BALDONI, HÉCTOR A.; SUVIRE, FERNANDO; VÁZQUEZ, RODOLFO NIETO; ZAMARBIDE, GRACIELA; ENRIZ, RICARDO D.; FARKAS, ÖDÖN; PERCZEL, ANDRÁS; MCALLISTER, MICHAEL A.; TORDAY, LESLIE L.; PAPP, JULIUS G.; CSIZMADIA, IMRE G.

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 peptide conformational stability

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1998 vol. 455 p. 275 - 301

BALDONI, HÉCTOR A.; ENRIZ, RICARDO D.; JÁUREGUI, ESTEBAN A.; CSIZMADIA, IMRE G.

Theoretical study on the conformations of 3-tigloyl-azadirachtol and azadirachtin derivatives

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1997 vol. 391 p. 27 - 38

BALDONI, HÉCTOR A.; ENRIZ, RICARDO D.; JÁUREGUI, ESTEBAN A.; CSIZMADIA, IMRE G.

A theoretical study on the conformations of azadirachtin

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1996 vol. 363 p. 167 - 178

ENRIZ, R.D.; BALDONI, H.A.; JAUREGUI, E.A.; SOSA, M.E.; TONN, C.E.; GIORDANO, O.S.

Structure–Activity Relationship of Clerodane Diterpenoids Acting as Antifeedant Agents

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY; Año: 1994 vol. 42 p. 2958 - 2963