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ESTUDIO, DESARROLLO, APLICACION Y CORRELACION TEORICO-EXPERIMENTAL DE METODOS Y MODELOS QUIMICO-TEORICO Y FISICOMATEMATICOS DE INTERES FISICOQUIMICO.
El propósito de este proyecto es realizar estudios básicos, que incluyen la teoría QSAR/QSPR, estructura electrónica-molecular, reactividad química, química supramolecular, espectroscopía, equilibrios tautoméricos ceto-enol, propiedades termodinámicas.
Las metodologías empleadas son las propias para esta clase de estudios, o sea métodos semiempíricos, mecánica molecular, procedimientos ab-initio, métodos post-Hartree-Fock, dinámica molecular, análisis estadísticos.
Integrantes del grupo
Coordinador
Colaboradores
Marcelo Fernández, Michael Bucknum
O. Rodriguez, Pablo R. Duchowicz
Damián Marino, Nieves Comelli
Principales
publicaciones referidas al proyecto
(2007 - 2011)
* “Quantitative structure-property relationship analyses of aminograms in food: Hard cheeses.”
P.R. Duchowicz, M.A. Giraudo, E.A. Castro y A.B. Pomilio
Chemometrics and Intelligent Laboratory Systems, 107 (2), 384-390 (2011).
* “QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents.”
L.M.A. Mullen, P.R. Duchowicz y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 107 (2), 269-275 (2011).
* “Development of a highly specific ensemble of topological models for early identification of P-glycoprotein substrates.”
M. Di Ianni, A. Talevi, E.A. Castro y L.E. Bruno-Blanch
Journal of Chemometrics, 25 (6), 313-322 (2011).
* “Study of the structural and electronic properties of valproic acid and new derivatives used as anticonvulsant agents.”
N.C. Comelli, R.M. Lobayan, E.A. Castro y A.H. Jubert
Journal of Physical Chemistry A, 115 (9), 1686-1700 (2011).
* “Prediction of drug intestinal absorption by new linear and non-linear QSPR.”
A. Talevi, M. Goodarzi, E.V.Ortiz, P.R. Duchowicz, C.L. Bellera, G. Pesce, E.A. Castro y L.E. Bruno-Blanch
European Journal of Medicinal Chemistry, 46 (1), 218-228 (2011).
* “ICT training of maestros of primary schools located in Barrios Carenciados in Argentina. A twofold challenge: How
they can master new ICT technologies and transform the way they teach.”
C.O. Rodriguez
Communications in Computer and Information Science, 174 CCIS (PART 2), 539-543 (2011).
* “Quantum Gaussian wells and barriers.”
F.M. Fernández
American Journal of Physics, 79 (7), 752-754 (2011).
* “Comment on 'A solution of the bosonic and algebraic Hamiltonians by using an AIM'.”
F.M. Fernández
Journal of Physics A: Mathematical and Theoretical, 44 (22), art. no. 228001 (2011).
* “Inclusion complex of 2-chlorobenzophenone with cyclomaltoheptaose (β-cyclodextrin): temperature, solvent
effects and molecular modeling.”
M.L. Sancho, E. Gasull, S.E. Blanco y E.A. Castro
Carbohydrate Research, 346 (13), 1978-1984 (2011).
* “Topological properties of some PhSeX compounds.”
N.B. Okulik, A.H. Jubert y E.A. Castro
Journal of Molecular Modeling, 1-8 (2011).
* “Wronskian method for bound states.”
F.M. Fernández
European Journal of Physics, 32 (3), 723-732 (2011).
* “Comment on 'Calculation of eigenfunctions in a double-well oscillator'.”
F.M. Fernández
Physica Scripta, 83 (4), 047001 (2011).
* “Comment on 'Coupled anharmonic oscillators: The Raileigh-Ritz approach versus the collocation approach'.”
P. Amore, F.M. Fernández y M. Rodriguez
Physica Scripta, 83 (4), 047003 (2011).
* “Rational approximation to the Thomas-Fermi equations.”
F.M. Fernández
Applied Mathematics and Computation, 217 (13), 6433-6436 (2011).
* “A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases.”
J. García, P.R. Duchowicz, M.F. Rozas, J.A. Caram, M.V. Mirífico, F.M. Fernández y E.A. Castro
Journal of Molecular Graphics and Modelling, 31 , 10-19 (2011).
* “Solvent effect of oxygen in the thermolisys decomposition of the acetone diperoxide.”
M.I. Profeta, J.R. Romero, L.A.C. Leiva, N.L. Jorge, M.E. Gomez Vara y E.A. Castro
International Journal of Chemoinformatics and Chemical Engineering, 1 , 96-102 (2011).
* “Advances in the replacement and enhanced replacement method in QSAR and QSPR theories.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández y E.A. Castro
Journal of Chemical Information and Modeling, 51 (7), 1575-1581 (2011).
* “Comment on 'The noncommutative quadratic Stark effect for the H-atom' and 'The noncommutative quadrupole field effect for the H-atom'8217 .”
F.M. Fernández
Journal of Physics A: Mathematical and Theoretical , 44 (50), art. no. 508001 (2011).
* “Further analysis of the connected moments expansion.”
P. Amore, F.M. Fernández y M. Rodriguez
Journal of Physics A: Mathematical and Theoretical , 44 (50), art. no. 505302 (2011).
* “Spectroscopic study of solvent effects on the electronic absorption spectra of flavone and 7-hydroxyflavone in neat and binary solvent mixtures.”
M.I. Sancho, M.C. Almandoz, S.E. Blanco y E.A. Castro
International Journal of Molecular Sciences, 12 (12), 8895-8912 (2011).
* “Comment on 'Non-relativistic treatment of diatomic molecules interacting with generalized Kratzer potential in hyperspherical coordinates'.”
F.M. Fernández
Journal of Physics A: Mathematical and Theoretical, 44 (34), art. no. 348001 (2011).
* “Wronskian method for one-dimensional quantum scattering.”
F.M. Fernández
American Journal of Physics, 79 (8), 877-881 (2011).
* “Relaxation dynamics of tryptophan in water: A UV fluorescence up-conversion and molecular dynamics study.”
O. Bräm, A.A. Oskouei, A. Tortschanoff, F. Van Mourik, M. Madrid, J. Echave, A. Cannizzo y M. Chergui
Journal of Physical Chemistry A, 114 (34), 9034-9042 (2010).
* “QSPR analyses for aminograms in food: Citrus juices and concentrates.”
A.B. Pomilio, M.A. Giraudo, P.R. Duchowicz y E.A. Castro
Food Chemistry, 123 (3), 917-927 (2010).
* “Adsorption isotherms of substituted benzophenones on a reverse phase liquid chromatografy systems. effect of the mobile phase composition.”
M.I. Sancho, S.E. Blanco y E.A. Castro
Journal of Chemical & Engineering Data, 55, 4768-4774 (2010).
* “On a perturbation treatment of a model for MHD viscous flow.”
F.M. Fernández
Applied Mathematics and Computation, 217 (6), 2307-2310 (2010).
* “Linear and non-linear relationships mapping the Henry's law parameters of organic pesticides.”
M. Goodarzi, E.V. Ortiz, L.D.S. Coelho y P.R. Duchowicz
Atmospheric Environment, 44 (26), 3179-3186 (2010).
* “Trigohexagonite.”
M.J. Bucknum, B. Wen y E.A. Castro
Journal of Mathematical Chemistry, 48 (3), 816-826 (2010).
* “On the small-amplitude approximation to the differential equation over x” +(1 + x'2) x = 0.”
F.M. Fernández
Applied Mathematics and Computation, 216 (10), 3111-3113 (2010).
* “Anti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2- carbonitrile di-N-oxides.”
E. Vicente, P.R. Duchowicz, D. Benítez, E.A. Castro, H. Cerecetto, M. González y A. Monge
Bioorganic and Medicinal Chemistry Letters, 20 (16), 4831-4835 (2010).
* “Exploring 3-arylquinoxaline-2-carbonitrile 1,4-di-N-oxides activities against neglected diseases with QSAR.”
E. Vicente, P.R. Duchowicz, E.D.V. Ortiz, A. Monge y E.A. Castro
Chemical Biology and Drug Design, 76 (1), 59-69 (2010).
* “Optimal partition of datasets of QSPR studies: A sampling problem.”
A. Talevi, C.L. Bellera, E.A. Castro y L.E. Bruno-Blanch
Match, 63 (3), 585-599 (2010).
* “Sustainable synthesis of flavonoid derivatives, QSAR study and insecticidal activity against the fall armyworm, spodoptera frugiperda (Lep.: Noctuidae).”
G.P. Romanelli, E.G. Virla, P.R. Duchowicz, A.L. Gaddi, D.M. Ruiz, D.O. Bennardi, E. Del Valle Ortiz y J.C. Autino
Journal of Agricultural and Food Chemistry, 58 (10), 6290-6295 (2010).
* “Amino acid profiles and quantitative structure-property relationships for malts and beers.”
A.B. Pomilio, P.R. Duchowicz, M.A. Giraudo y E.A. Castro
Food Research International, 43 (4), 965-971 (2010).
* “A perturbative view of protein structural variation.”
J. Echave y F.M. Fernández
Proteins: Structure, Function and Bioformatics, 78 (1), 173-180 (2010).
* “Variational collocation for systems of coupled anharmonic oscillators.”
P. Amore y F.M. Fernández
Physica Scripta, 81 (4), 045011 (2010).
* “Predictive QSPR study of the dissociation constants of diverse pharmaceutical compounds.”
A.G. Mercader, M. Goodarzi, P.R. Duchowicz, F.M. Fernández y E.A. Castro
Chemical Biology and Drug Design 76, (5), 433-440 (2010).
* “Prediction of the Hildebrand parameter of various solvents using linear and nonlinear approaches.”
M. Goodarzi, P.R. Duchowicz, M.P. Freitas y F.M. Fernández
Fluid Phase Equilibria, 293 (2), 130-136 (2010).
* “Collocation method for fractional quantum mechanics.”
P. Amore, F.M. Fernández, C.P. Hofmann y R.A. Sáenz
Journal of Mathematical Physics, 51 (12), 122101 (2010).
* “pKa modeling and prediction of a series of pH indicators through genetic algorithm-least square support vector regression.”
M. Goodarzi, M.P. Freitas, C.H. Wu y P.R. Duchowicz
Chemometrics and Intelligent Laboratory Systems, 101 (2), 102-109 (2010).
* “Theoretical characterization of some amides and esters derivatives of valproic acid.”
N.C. Comelli, P. Fuentealba, E.A. Castro y A.H. Jubert
Journal of Molecular Modeling, 16 (2), 343-359 (2010).
* “The confined hydrogen atom with a moving nucleus.”
F.M. Fernández
European Journal of Physics, 31 (2), 285-290 (2010).
* “Variational treatment of the confined hydrogen atom with a moving nucleus.”
F.M. Fernández
European Journal of Physics, 31 (3), 611-616 (2010).
* “One-dimensional oscillator in a box.”
P. Amore y F.M. Fernández
European Journal of Physics , 31 (1), 69-77 (2010).
* “On nonadiabatic SCF calculations of molecular properties.”
F.M. Fernández
Journal of Physics B, 43, 025101 (2010).
* “On Two New Applications of Homotopy Analysis Method and Homotopy Perturbation Method.”
F.M. Fernández
Physics Scripta, 84, 037002 (2010).
* “On the Energies of a Bounded Coulomb Potential.”
F.M. Fernández
Physics Scripta, 81, 035010 (2010).
* “Simple One-Dimensional Quantum-Mechanical Model for a Particle Attached to a Surface.”
F.M. Fernández
European Journal of Physics, 31, 961-967 (2010).
* “Two-particle Harmonic Oscillator in a One-dimensional Box.”
P. Amore y F.M. Fernández
Acta Polytechnica, 50, 17-24 (2010).
* “Replacement method and enhanced replacement method versus the genetic algorithm approach for the selection of molecular descriptors in QSPR/QSAR theories.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández y E.A. Castro
Journal of Chemical Information and Modeling, 50 (9), 1542-1548 (2010).
* “Experimental and Theoretical Standard Enthalpy of Formation of 3,6-Dibutanal-1,2,4,5-tetroxane.”
D.A. Ayala, M.I. Profeta, J.M. Romero, N.L. Jorge, M.E. Gómez-Vara, E.A. Castro y A.H. Jubert
International Journal of Chemical Model., 2, (1) (2009).
* “Thermal decomposition of formaldehyde diperoxide in aqueous solution.”
S.A.I. Cazut, E. Ramírez Maisuls, M.R. Delfino, J.M. Romero, N.L. Jorge y E.A. Castro
Russian Journal of Gen. Chem., 79 (10), 2187-2190 (2009).
* “Experimental and theoretical study of the structure and vibrational spectra of valpramide, C7H15CO.NH2.”
A.H. Jubert, N.C. Comelli, N.E. Massa y E.A. Castro
Journal Raman. Spectroscopy, 40 (1), 6-17 (2009).
* “Comparative analysis of complexation of pesticides (fenitrothion, methylparathion, parathion) and their ester-analogues by beta-cyclodextrin.”
E. Coscarello, D.J. Barbiric, E.A. Castro, R.V. Vico, E.I. Bujàn y R.H. de Rossi
Journal of Structural Chemistry, 50 (4), 671-679 (2009).
* “Optimal descriptors based on extended connectivity and codes of cycles: QSPR of hydrocarbons normal boiling points.”
E.A.Castro, A.A. Toropov, A.P. Toropova y R. Z.Akhmerov
Kragujevac Journal of Science, 31, 33-43 (2009).
* “Reactivity of a Pt(100) cluster modified by adsorption of a Nickel tetramer.”
E.V. Ortiz, M.B. López y E.A. Castro
Journal Physics: Conference Series, 167, 012021 (2009).
* “Spectrometric studies and semiempirical calculation of some thiomorpholides.”
P.E. Allegretti, D. Ruiz, E.A. Castro y J.J.P. Furlong
The Open Physical Chemistry Journal, 3, 18-23 (2009).
* “QSAR Models for quinoxaline 1,4-di-N-oxide derivatives as antitrypanosomal agents.”
E. Vicente, P.R. Duchowicz, S. Pérez-Silanes, I. Aldana, E.A. Castro, H. Cerecetto, M. González y A. Monge
Drugs of the Future 34(Supplement A), 95 (2009).
* “Density functional study on the stability and reactivity of Pt(1000) and Pt(111) surfaces modified by Ni atoms.”
M.B. López y E.A. Castro
International Journal of Chemical Modeling 2 (4), (2009).
* “Spin polarized density functional theory applied to the study of nanoalloys.”
E. Valle Ortiz, M.B. López y E.A. Castro
Computational Mechanics, 28, 2435-2443 (2009).
* “Quantitative Structure-Toxicity Models for Heterogeneous Aliphatic Compounds.”
P.R. Duchowicz y M.A. Ocsachoque
QSAR&Combinatorial Science, 28, 281-295 (2009)).
* “New Hybrid Genetic Based Support Vector Regression as QSAR Approach for Analyzing Flavonoids-GABA(A) Complexes.”
M. Goodarzi, P.R. Duchowicz, C.H. Wu, F.M. Fernández y E.A. Castro
Journal of Chemical Information and Modeling, 49, 1475-1485 (2009).
* “QSPR Studies on Aqueous Solubilities of Drug-Like Compounds.”
P.R. Duchowicz y E.A. Castro
International Journal of Molecular Sciences, 10, 2558-2577 (2009).
* “QSAR Analysis for Quinoxaline-2-Carboxylate 1,4-di-N-oxides as Anti-Mycobacterial Agents.”
E. Vicente, P.R. Duchowicz, E.A. Castro y A. Monge
Journal of Molecular Graphics and Modelling, 28, 28-36 (2009).
* “Predictive Modeling of the Total Deactivation Rate Constant of Singlet Oxygen by Heterocyclic Compounds.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández, E.A. Castro, F.M. Cabrerizo y A.H. Thomas
Journal of Molecular Graphics and Modelling, 28, 12-19 (2009).
* “QSAR Analysis on Spodoptera litura Antifeedant Activities for Flavone Derivatives.”
P.R. Duchowicz, M. Goodarzi, M.A. Ocsachoque; G.P. Romanelli, E.V. Ortiz, J.C. Autino, D.O. Bennardi, D. Ruiz y E.A. Castro
Science of the Total Environment, 408, 277-285 (2009).
* “Compressibility of Alpha-Ca3N2 to 137 Kb Using Sinchroton Radiation and a Diamond Anvill Cell.”
M.J. Bucknum, P.R. Duchowicz y A. Castro
International Journal of Chemical Modeling, 2 (1), 109-116 (2009).
* “Rayleigh-Ritz variation method and connected-moments polynomial approach.”
F.M. Fernández
International Journal of Quantum Chemistry, 109, 717-719 (2009).
* “Eigenvalues from Power-Series Expansions: an Alternative Approach.”
P. Amore y F.M. Fernández
Journal of Physics A, 42, 075201 (2009).
* “Collocation on Uniform Grids.”
P. Amore, F.M. Fernández, R.A. Sáenz y K. Salvo
Journal of Physics A, 42, 115302 (2009).
* “On Nonadiabatic Calculation of Dipole Moments.”
F.M. Fernández
Journal of Chemical Physics, 130 (1-3), 166101 (2009).
* “Comment on the numerical solutions of a new coupled MKdV system.”
F.M. Fernández
Physica Scripta, 79 (1-2), 055003,(2009).
* “The virial theorem for nonlinear problems.”
P. Amore y F.M. Fernández
European J Physical, 30, L65-L66 (2009).
* “On some approximate methods for nonlinear models.”
F.M. Fernández
Applied Mathematical Computational, 215, 168-174 (2009).
* “Rayleigh-Ritz variation method and connected-moments expansions.”
P. Amore y F.M. Fernández
Physica Scripta, 80, 055002 (1-5) (2009).
* “On Perturbation Theory for the Fokker-Planck Equation.”
F.M. Fernández
Physica Scripta, 80, 065010 (1-3) (2009).
* “Comment on: Quasilinearization Approach to Resonance Calculations.”
F.M. Fernández
Physica Scripta, 78, 067002 (3pp) (2008).
* “New approach to bounded quantum-mechanical models.”
F.M. Fernández
Journal of Physics A, 41, 335210 (1-8) (2008).
* “Discussion of the Steady-State and Equilibrium Approximations by Means of a Simple Kinetic Mechanism.”
F.M. Fernández
Chemical Educator, 13, 210-213 (2008).
* “Comment on: Series solution to the Thomas-Fermi equation.”
F.M. Fernández
Physics Letters A, 372, 5258-5260 (2008).
* “Accurate Eigenvalues of Bounded Oscillators.”
F.M. Fernández
Physica Scripta, 78, 015003 (1-4) (2008)).
* “Accurate Calculation of the Complex Eigenvalues of the Schrödinger Equation with an Exponential Potential.”
P. Amore y F.M. Fernández
Physics Letters A, 372, 3149-3152 (2008).
* “Calculation of Bound States and Resonances in perturbed Coulomb models.”
F.M. Fernández
Physics Letters A, 372, 2956-2958 (2008).
* “The Accurate Calculation of Resonances in Multiple-Well Oscillators .”
F.M. Fernández
Journal of Physics A, 41, 065202 (1-5) (2008).
* “Inversion of the Perturbation Series.”
P. Amore y F.M. Fernández
Journal Physics A, 41, 025201 (1-5) (2008).
* “Teaching non-covalent interactions using protein molecular evolution.”
M.S. Fornasari, G. Parisi y J. Echave
Biochemistry and Molecular Biology Education, 36, 284-286 (2008).
* “QSPR applications for gas chromatographic retention indices for polycyclic aromatic heterogeneous compounds.”
P.R. Duchowicz, J.J. Marrugo, R. Vivas-Reyes y E.A. Castro
International journal of Environmental Science , 1 (2008).
* “Mass spectrometry as a tool for tautomerism studies.”
J.J.P. Furlong, M.M. Schiavoni, E.A. Castro y P.E. Allegretti
Russian Journal of Organics Chemistry, 44(1) (2008).
* “New QSAR study for the prediction of aqueous solubility of drug like compounds.”
P.R. Duchowicz, A. Talevi, L.E. Bruno Blanch y E.A. Castro
Bioorganic & Medicinal Chemistry, 16, 7944-7955 (2008).
* “Compressibility of a-Ca3N2 to 137 Kb using synchroton radiation and a diamond anvill cell.”
M.J. Bucknum, P.R. Duchowicz y E.A. Castro
Int. J. Chem. Model. (IJCHEMO), 1(4) (2008).
* “Methodologies QSAR/QSPR/QSTR: Current state and perspectives.”
F.P. Maguna, M.B. Núñez, N.B. Okulik y E.A. Castro
International Journal of Chemical Modeling, 1 (2), 85-107 (2008).
* “Theoretical studies on the structure and spectroscopic properties of pseudohalides.”
N.B. Okulik, A.H. Jubert y E.A. Castro
Journal of Structured Chem., 44 (5), 956 (2008).
* “QSPR Prediction of inhibition of aldose reductase for flavonoids.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández, E.A. Castro, D. Bennardi, J.C. Autino y G.P. Romanelli
Bioorganic & Medicinal Chemistry, 16, 7470-7476 (2008).
* “Thermal decomposition reaction of formaldehyde diperoxide (1,2,4,5-tetroxane) in tetrahydrofurane solution.”
C.L. Chaín, V.E. Insaurralde, H.E. Ramírez Maisuls, S. Romero, J.M. Bustillo, N.L. Jorge y E.A. Castro
International Journal of Nature and Social Science, 1, 8-11 (2008).
* “Evolutionary conservation of protein vibrational dynamics.”
S. Maguid, S. Fernández-Alberti y J. Echave
Gene, 422, 7-13 (2008).
* “QSAR Modeling of the interactions of flavonoids with GABA(A) receptor .”
P.R. Duchowicz, E.A. Castro, M.G. Vitale y J.C. Autino
European Journal of Medical Chemistry, 43, 1593-1602 (2008).
* “Theoretical study of trimethylsilyl-substituted tetrahedrane derivatives. Semiempirical Methods .”
E.A. Castro y P.R. Duchowicz
Advances in Natural and Applied Sciences, 2(1), (2008).
* “Application of a Novel Ranking Approach in QSAPR-QSAR.”
P.R. Duchowicz, E.A. Castro y F.M. Fernández
Journal of the Mathematical Chemistry, 43 (2), 620-636 (2008).
* “Prediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR.”
P.R. Duchowicz, A.G. Mercader, F.M. Fernández y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 90 (2), 97-107 (2008).
* “New Yorkite: A 4-, 8-Connected Tetragonal Structural Pattern in Space Group P4/mmm with Anti-cube Connection.”
M.J. Bucknum y E.A. Castro
Russian Journal of General Chemistry, 78 (1), 35-36 (2008).
* “Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 92, 138-144 (2008).
* “Determination of dissociation constants of p-hydroxybenzophenone in aqueous-organic mixtures. Solvent effects.”
M.I. Sancho, A.H. Jubert, S.E. Blanco, F.H. Ferretti y E.A. Castro
Canadian Journal Chemistry, 86 (5), 462-469 (2008).
* “Catalytic effect of cuprous ions on thermal decomposition of 3,3,6,6-tetramethyl tetroxane in methanol solutions.”
L.I. Giménez, J.M. Romero, S. Bustillo, N.L. Jorge, M.E. Gómez-Vara y E.A. Castro
Russian Journal of General Chemistry, 78 (6), 1273-1276 (2008).
* “Spectroscopic study of the dispiro-1,2,4,5-tetroxane (cyclohexanone diperoxide).”
J.M. Romero, N.L. Jorge, M.E. Gómez-Vara, A.H. Jubert y E.A. Castro
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 70 (4), 775-779 (2008).
* “Partial order ranking for the aqueous toxicity of aromatic mixtures.”
P.R. Duchowicz, M.G. Vitale y E.A. Castro
Journal of the Mathematical Chemistry, 44 (2), 541-549 (2008).
* “An exploratory study to investigate possible simple descriptors in order to predict relative activity of antiepileptic enaminones.”
J. Garro Martínez, M. Andrade, M. Estrada, E.A. Castro, Z. Muczi, G. Zamarbide y I.G. Csizmadia
Journal of the Physical Organics Chemistry, 21 (5), 409-418 (2008).
* “QSPR study of the Henry's Law constant for hydrocarbons.”
P.R. Duchowicz, J.C.M. Garro y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 91, 133-140 (2008).
* “Evolutionary divergence of protein structure: the Linearly Forced Elastic Network Model.”
J. Echave
Chemical Physics Letters, 457, 413-416 (2008).
* “Catalytic decomposition of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane. Effect of ferric ions (Fe3+).”
M.B. Reguera, J.M. Romero, S. Bustillo, N.L. Jorge, M.E. Gómez-Vara y E.A. Castro
Kragujevac Journal of Science, 30, 73-79 (2008).
* “Partial Order Theory applied on QSPR-QSAR studies.”
P.R. Duchowicz y E.A. Castro
Combinatorial Chemistry and High Throughput Screening, 11 (10), 783-793 (2008).
* “A combined virtual screening 2D and 3D QSAR methodology for the selection of new anticonvulsant candidates from a natural product library.”
A. Talevi, L. Gavernet, E.A. Castro y L. Bruno Blanch
QSAR & Combinatorial Science, 27 (9), 1120-1129 (2008).
* “3D-Chiral (2.5) Atom-Based TOMOCOMD-CARDD Descriptors: Theory and QSAR Applications to Central Chirality Codification.”
Y. Marrero-Ponce, J.A. Castillo-Garit, E.A. Castro, F. Torrens y R. Rotondo
Journal of Mathematical Chemistry, 44 (3), 755-786 (2008).
* “Quaternary structure constraints on evolutionary sequence divergence.”
M.S. Fornasari, G. Parisi y J. Echave
Molecular Biolical Evolution, 24, 349-351 (2007).
* “SMILES Based Optimal Descriptors: QSAR Modeling Mutagenicity.”
E.A. Castro, A.P. Toropova, A.A. Toropov y S.Kh. Maksudov
Physical Chemistry: An Indian Journal, 2 (3), 171-175 (2007).
* “Trigohexagonite: A rare three-dimensional network of quaternary stoichiometry.”
M.J. Bucknum, B. Wen y E.A. Castro
Global Journal of Molecular Science, 2 (2), 37-44 (2007).
* “Effects of the Solvent and Temperature on the 2:1 Catechol-Al(III) complex.”
M.I. Sancho, A.H. Jubert, S.E. Blanco, F.H. Ferretti y E.A. Castro
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy, 68 (2), 387-393 (2007).
* “Theoretical and computational investigation into conformational analysis of the antimalarial agent 1,2,4,5-tetroxane and some derivatives.”
R.J. Thomas y E.A. Castro
Academic Reviews, 14 (1), 90-93 (2007).
* “QSPR Modeling of Heats of Combustion for Carboxylic Acids.”
P.R. Duchowicz, J.C.M. Garro, M.F. Andrada, E.A. Castro y F.M. Fernández
The QSAR & Combinatorial Science, 5, 647-652 (2007).
* “Effect of Cupric Ions on Thermal Decomposition of 3,6-Diphenyl-1,2,4,5-Tetroxane.”
S. Bustillo, L.C. Leiva, M.E. Gómez-Vara, N.L. Jorge y E.A. Castro
Trends in Applied Science Research, 2 (2), 151-157 (2007).
* “QSAR Studies for the Pharmacological Inhibition of Glycogen Synthase Kinase-3.”
P.R. Duchowicz y E.A. Castro
Medicinal Chemistry: An Indian Journal, 3 (4), 393-417 (2007).
* “Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone.”
J.M. Romero, S. Bustillos, H.E. Ramírez Maisuls, N.L. Jorge, M.E. Gómez-Vara, E.A. Castro y A.H. Jubert
International Journal of Molecular Science, 8, 688-694 (2007).
* “Application of the Replacement Method as Novel Variable Selection in QSPR. II- Soil Sorption Coefficients.”
P.R. Duchowicz, M. Pérez-González, A. Morales Helguera, M.N. Dias Soeiro Cordeiro y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 88, 197-203 (2007).
* “Potential Unusual Chemical Bonding in Mixed Structures of the 3rd Transition Series Containing the Element Ni.”
M.J. Bucknum y E.A. Castro
Journal of Theoretical and Computational Chemistry, 6 (1), 165-175 (2007).
* “QSPR Analysis of Fluorophilicity for Organic Compounds.”
A.G. Mercader, P.R. Duchowicz, M.A. Sanservino, F.M. Fernández y E.A. Castro
Jornal of Fluorine Chemistry, 128 (5), 484-492 (2007).
* “QSAR Analysis for Heterocyclic Antifungals.”
P.R. Duchowicz, M.G. Vitale, E.A. Castro, M. Fernández y J. Caballero
Bioorganic Medical Chemistry, 15 (7), 2680-2689 (2007).
* “Extraction and Identification of the Alkaloids of the Ipomoea Fistulosa (aguapei or mandiyurá) of Argentina.”
L. Cholich, E. Bogado, N.L. Jorge, O. Acosta y E.A. Castro
Trends in Applied Sciences Research, 2 (3), 255-259 (2007).
* “New Molecular Descriptors Based Upon the Euler Equations for Chemical Graphs.”
M.J. Bucknum, P.R. Duchowicz y E.A. Castro
Journal of Mathematical Chemistry, 41 (2), 193-208 (2007).
* “Chemical Physics: The Standing of a Mature Discipline.”
E.A. Castro
Central Chemistry Journal, 1, 1-5 (2007).
* “Some Comments on the Topological Features of Some 3-,4-connected Networks and their Relationships with the Numbers e and π.”
M.J. Bucknum y E.A. Castro
Journal of Mathematical Chemistry, 42 (3), 373-376 (2007).
* “Some Comments on a Matter Wave-Light Wave Hypothesis.”
M.J. Bucknum y E.A. Castro
Journal of Mathematical Chemistry, 42 (3), 367-372 (2007).
* “Variational Collocation on Finite Intervals.”
P. Amore, M. Cervantes y F.M. Fernández
Journal of Physics A, 40, 13047-13062 (2007).
* “Dalgarno-Lewis Perturbation Theory for Scattering States.”
P. Amore y F.M. Fernández
Physics Letters A, 367, 182-187 (2007).
* “Wronskian Perturbation Theory.”
P. Amore y F.M. Fernández
The European Physical Journal A, 32, 109-112 (2007).
* “A Successful Virtual Screening Application: Prediction of Anticonvulsant Activity in the MES test of Widely use Pharmaceutical and Food Preservatives Methylparaben and Propylparaben.”
A. Talevi, C.L. Bellera, E.A. Castro y L.E. Bruno-Blanch
Journal of Computer Aided Molecular Design, 21, 527-538 (2007).
* “New similarity-based algorithm and its application to classification of anticonvulsant compounds.”
A. Talevi, J.J. Prieto, L.E. Bruno-Blanch y E.A. Castro
Journal of Enzyme Inhibition and Medicinal Chemistry, 22, 253-265 (2007).
* “Application of Descriptors Based on the Lipinski Rules in the QSPR Study of Aqueous Solubilities.”
P.R. Duchowicz, A. Talevi, C.L. Bellera, L.E. Bruno-Blanch y E.A. Castro
Bioorganic and Medicinal Chemistry, 15, 3711-3719 (2007).
* “Discovery of Anticonvulsant Activity of Abietic Acid through Application of Linear Discriminant Analysis.”
A. Talevi, M. Sella Cravero, E.A. Castro y L.E. Bruno Blanch
Bioorganic and Medicinal Chemistry Letters , 17, 1684-1690 (2007).