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Selected
publications in the frame of this project
(2007 - 2008)
* “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).
* “Metamagnetic behavior in Fe3Si and Fe3Al”.
N.E. Christensen, J. Kudrnovsky y C.O. Rodríguez
Journal of Materials Science 1, 1 (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).
* “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).
* “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).
* “Wronskian Perturbation Theory”.
P. Amore y F.M. Fernández
The European Physical Journal A 32, 109-112 (2007).
* “Dalgarno-Lewis Perturbation Theory for Scattering States”.
P. Amore y F.M. Fernández
Physics Letters A 367, 182-187 (2007).
* “Variational Collocation on Finite Intervals”.
P. Amore, M. Cervantes y F.M. Fernández
Journal of Physics A 40, 13047-13062 (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).
* “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).
* “ Chemical Physics: The Standing of a Mature Discipline ”.
E.A. Castro
Central Chemistry Journal 1, 1-5 (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).
* “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).
* “ 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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “Quaternary structure constraints on evolutionary sequence divergence”.
M.S. Fornasari, G. Parisi y J. Echave
Molecular Biolical Evolution 24, 349-351 (2007).
* “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).
* “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).
* “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).
* “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).
* “Evolutionary divergence of protein structure: the Linearly Forced Elastic Network Model”.
J. Echave
Chemical Physics Letters 457, 413-416 (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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “ 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).
* “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).
* “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).
* “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).
* “Evolutionary conservation of protein vibrational dynamics ”.
S. Maguid, S. Fernández-Alberti y J. Echave
Gene 422, 7-13 (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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “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).
* “Inversion of the Perturbation Series ”.
P. Amore y F.M. Fernández
Journal Physics A 41, 025201 (1-5) (2008).
* “The Accurate Calculation of Resonances in Multiple-Well Oscillators ”.
F.M. Fernández
Journal of Physics A 41, 065202 (1-5) (2008).
* “Calculation of Bound States and Resonances in perturbed Coulomb models ”.
F.M. Fernández
Physics Letters A 372, 2956-2958 (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).
* “Accurate Eigenvalues of Bounded Oscillators ”.
F.M. Fernández
Physica Scripta 78, 015003 (1-4) (2008).
* “Comment on: Series solution to the Thomas-Fermi equation ”.
F.M. Fernández
Physics Letters A 372, 5258-5260 (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).
* “New approach to bounded quantum-mechanical models ”.
F.M. Fernández
Journal of Physics A 41, 335210 (1-8) (2008).
* “Comment on: Quasilinearization Approach to Resonance Calculations ”.
F.M. Fernández
Physica Scripta 78, 067002 (3pp) (2008).
* “Experimental and theoretical study of the proton methoxy chemical shifts of substituted 3,4-dimethoxy phenethylamines and maleimide/phthalimide derivatives ”.
A.A. Vitale, A.E. Stahl, P.C. dos Santos Claro, M.A.F. Addato, R. Pis Diez y A.H. Jubert.
Journal of Molecular Structure 881, 167-174 (2008).
* “Toxic Chemical Compounds of the Solanaceae ”.
A.B. Pomilio, E.M. Falzoni y A.A. Vitale
Natural Product Communication 3, 4, 593-628 (2008).
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