Quimat - Cheminformatics and Materials (Quimat)
AuthID: I-000-BCW
Publications Actions
Publications at Authenticus Institutional Profile
An Authenticus institution (group) is an organization which consists of a set of researchers (institutional/group team). The set of researchers depends on the organizational structure of the institution per year and can be set at the institution profile, under ‘Researchers’ interface. Based on the institutional team we produce listings of publications, statistics and institutional reports.
Publications displayed at an Authenticus institutional profile depend on two parameters:
- Researchers team associated with the institution per year.
- Publications source type.
We define 3 types of publication sources:
- Validated by team members - includes all publications validated by team members. Requires the definition of the institutional team.
- All published by team members - includes all publications validated by the institution team members plus all not-validated (only identified) publications. Requires the definition of the institutional team.
- Affiliation Based - includes publications that have the institution/group in the publication affiliation. Does not require institutional team, but at the same time does not guarantee that all publications will be listed.
External
Internal
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Rules:
This actions updates publications citations of every team member.
Only validated by team members publications are included.
Only the current year team is included in this action.>
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a month!
Only validated by team members publications are included.
Only the current year team is included in this action.>
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a month!
No data about last update.
Rules:
This actions updates all pre print publications of the group/institution.
Only validated by current year team members publications are included.
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a day!
Only validated by current year team members publications are included.
The action is executed in the background, thus the results are NOT immediate.
This actions can be executed only once a day!
Publications Count: 654
15 Team MembersFilters -> Year: 2026
521
TITLE: The role of aromatic interactions in the structure and energetics of benzyl ketones Full Text
AUTHORS: Carlos F R A C Lima ; Carlos A D Sousa; Jose E Rodriguez Borges ; Andre Melo ; Ligia R Gomes ; John N Low; Luis M N B F Santos ;
PUBLISHED: 2010, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 12, ISSUE: 37, PAGES: 11228-11237
AUTHORS: Carlos F R A C Lima ; Carlos A D Sousa; Jose E Rodriguez Borges ; Andre Melo ; Ligia R Gomes ; John N Low; Luis M N B F Santos ;
PUBLISHED: 2010, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 12, ISSUE: 37, PAGES: 11228-11237
522
TITLE: Theoretical Study of Morphine and Heroin: Conformational Study in Gas Phase and Aqueous Solution and Electron Distribution Analysis Full Text
AUTHORS: David A Rincon; Natalia N D S Cordeiro ; Ricardo A Mosquera;
PUBLISHED: 2010, SOURCE: 35th Congress of Theoretical Chemists of Latin Expression (QUITEL/CHITEL) in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOLUME: 110, ISSUE: 13, PAGES: 2472-2482
AUTHORS: David A Rincon; Natalia N D S Cordeiro ; Ricardo A Mosquera;
PUBLISHED: 2010, SOURCE: 35th Congress of Theoretical Chemists of Latin Expression (QUITEL/CHITEL) in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOLUME: 110, ISSUE: 13, PAGES: 2472-2482
523
TITLE: Toxicology and safety of the 4-hidroxi-3-metoxibenzaldehido: Acute, subchronic and reproductive toxicity studies Full Text
AUTHORS: Y.M Trapero Quintana; Mancebo M Rodriguez; Gonzales G Torres; M.A Torres Aleman; J.F Infante; Durruthy, M ; Curbelo C Valiente; Prado, Y; Remigio R Montero;
PUBLISHED: 2010, SOURCE: Toxicology Letters, VOLUME: 196
AUTHORS: Y.M Trapero Quintana; Mancebo M Rodriguez; Gonzales G Torres; M.A Torres Aleman; J.F Infante; Durruthy, M ; Curbelo C Valiente; Prado, Y; Remigio R Montero;
PUBLISHED: 2010, SOURCE: Toxicology Letters, VOLUME: 196
INDEXED IN: 
CrossRef
CrossRef524
TITLE: Unusual Color Change of Vinylpyranoanthocyanin-Phenolic Pigments Full Text
AUTHORS: Alexandre R F Carvalho ; Joana Oliveira ; Victor de Freitas ; Nuno Mateus ; Andre Melo ;
PUBLISHED: 2010, SOURCE: JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, VOLUME: 58, ISSUE: 7, PAGES: 4292-4297
AUTHORS: Alexandre R F Carvalho ; Joana Oliveira ; Victor de Freitas ; Nuno Mateus ; Andre Melo ;
PUBLISHED: 2010, SOURCE: JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, VOLUME: 58, ISSUE: 7, PAGES: 4292-4297
525
TITLE: Validated predictive QSAR modeling of N-aryl-oxazolidinone-5-carboxamides for anti-HIV protease activity Full Text
AUTHORS: Halder, AK ; Jha, T;
PUBLISHED: 2010, SOURCE: Bioorganic and Medicinal Chemistry Letters, VOLUME: 20, ISSUE: 20, PAGES: 6082-6087
AUTHORS: Halder, AK ; Jha, T;
PUBLISHED: 2010, SOURCE: Bioorganic and Medicinal Chemistry Letters, VOLUME: 20, ISSUE: 20, PAGES: 6082-6087
526
TITLE: Water adsorption and dissociation on the Au(321) stepped surface Full Text
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Jose R B Gomes ;
PUBLISHED: 2010, SOURCE: 9th National Meeting of Physical Chemistry in JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, VOLUME: 946, ISSUE: 1-3, PAGES: 51-56
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Jose R B Gomes ;
PUBLISHED: 2010, SOURCE: 9th National Meeting of Physical Chemistry in JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, VOLUME: 946, ISSUE: 1-3, PAGES: 51-56
527
TITLE: 3D entropy and moments prediction of enzyme classes and experimental-theoretic study of peptide fingerprints in <i>Leishmania</i> parasites
AUTHORS: Concu, R ; Dea Ayuela, MA; Perez Montoto, LG; Prado Prado, FJ; Uriarte, E; Bolás Fernández, F; Podda, G; Pazos, A; Munteanu, CR; Ubeira, FM; González Díaz, H;
PUBLISHED: 2009, SOURCE: BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, VOLUME: 1794, ISSUE: 12, PAGES: 1784-1794
AUTHORS: Concu, R ; Dea Ayuela, MA; Perez Montoto, LG; Prado Prado, FJ; Uriarte, E; Bolás Fernández, F; Podda, G; Pazos, A; Munteanu, CR; Ubeira, FM; González Díaz, H;
PUBLISHED: 2009, SOURCE: BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, VOLUME: 1794, ISSUE: 12, PAGES: 1784-1794
528
TITLE: A TOPological Sub-structural Molecular Design (TOPS-MODE)-QSAR approach for modeling the antiproliferative activity against murine leukemia tumor cell line (L1210) Full Text
AUTHORS: Reinaldo Molina Ruiz; Liane Saiz Urra; Rodriguez Borges, JE ; Yunierkis Perez Castillo; Maykel P Perez Gonzalez; Xerardo Garcia Mera; Natalia N D S Cordeiro ;
PUBLISHED: 2009, SOURCE: BIOORGANIC & MEDICINAL CHEMISTRY, VOLUME: 17, ISSUE: 2, PAGES: 537-547
AUTHORS: Reinaldo Molina Ruiz; Liane Saiz Urra; Rodriguez Borges, JE ; Yunierkis Perez Castillo; Maykel P Perez Gonzalez; Xerardo Garcia Mera; Natalia N D S Cordeiro ;
PUBLISHED: 2009, SOURCE: BIOORGANIC & MEDICINAL CHEMISTRY, VOLUME: 17, ISSUE: 2, PAGES: 537-547
529
TITLE: Comparative QSAR modelling of 2-phenylindole-3-carbaldehyde derivatives as potential antimitotic agents Full Text
AUTHORS: Halder, AK ; Adhikari, N; Jha, T;
PUBLISHED: 2009, SOURCE: Bioorganic and Medicinal Chemistry Letters, VOLUME: 19, ISSUE: 6, PAGES: 1737-1739
AUTHORS: Halder, AK ; Adhikari, N; Jha, T;
PUBLISHED: 2009, SOURCE: Bioorganic and Medicinal Chemistry Letters, VOLUME: 19, ISSUE: 6, PAGES: 1737-1739
530
TITLE: Computational chemistry study of 3D-structure-function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials Full Text
AUTHORS: Riccardo Concu ; Gianni Podda; Eugenio Uriarte; Humberto González-Díaz;
PUBLISHED: 2009, SOURCE: Journal of Computational Chemistry, VOLUME: 30, ISSUE: 9, PAGES: 1510-1520
AUTHORS: Riccardo Concu ; Gianni Podda; Eugenio Uriarte; Humberto González-Díaz;
PUBLISHED: 2009, SOURCE: Journal of Computational Chemistry, VOLUME: 30, ISSUE: 9, PAGES: 1510-1520
531
TITLE: Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins Full Text
AUTHORS: Alfonso Perez Garrido; Aliuska M Morales Helguera; Adela A Abellan Guillen; Natalia N D S Cordeiro ; Amalio G Garrido Escudero;
PUBLISHED: 2009, SOURCE: BIOORGANIC & MEDICINAL CHEMISTRY, VOLUME: 17, ISSUE: 2, PAGES: 896-904
AUTHORS: Alfonso Perez Garrido; Aliuska M Morales Helguera; Adela A Abellan Guillen; Natalia N D S Cordeiro ; Amalio G Garrido Escudero;
PUBLISHED: 2009, SOURCE: BIOORGANIC & MEDICINAL CHEMISTRY, VOLUME: 17, ISSUE: 2, PAGES: 896-904
532
TITLE: Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111) Full Text
AUTHORS: Jose L C Fajin ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 130, ISSUE: 22, PAGES: 224702
AUTHORS: Jose L C Fajin ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 130, ISSUE: 22, PAGES: 224702
533
TITLE: Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper Full Text
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 268, ISSUE: 1, PAGES: 131-141
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 268, ISSUE: 1, PAGES: 131-141
534
TITLE: Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica
AUTHORS: Miguel Jorge; Jose R B Gomes ; Natalia N D S Cordeiro ; Nigel A Seaton;
PUBLISHED: 2009, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 113, ISSUE: 3, PAGES: 708-718
AUTHORS: Miguel Jorge; Jose R B Gomes ; Natalia N D S Cordeiro ; Nigel A Seaton;
PUBLISHED: 2009, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 113, ISSUE: 3, PAGES: 708-718
535
TITLE: Molecular dynamics simulations of mouse ferrochelatase variants: what distorts and orientates the porphyrin? Full Text
AUTHORS: Borys Szefczyk ; Natalia N D S Cordeiro ; Ricardo Franco ; Jose A N F Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, VOLUME: 14, ISSUE: 7, PAGES: 1119-1128
AUTHORS: Borys Szefczyk ; Natalia N D S Cordeiro ; Ricardo Franco ; Jose A N F Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, VOLUME: 14, ISSUE: 7, PAGES: 1119-1128
536
TITLE: On the Electronic Structure of Cocaine and its Metabolites
AUTHORS: David A Rincon; Maria Natalia D S Dias Soeiro Cordeiro ; Ricardo A Mosquera;
PUBLISHED: 2009, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY A, VOLUME: 113, ISSUE: 50, PAGES: 13937-13942
AUTHORS: David A Rincon; Maria Natalia D S Dias Soeiro Cordeiro ; Ricardo A Mosquera;
PUBLISHED: 2009, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY A, VOLUME: 113, ISSUE: 50, PAGES: 13937-13942
537
TITLE: Prediction of Enzyme Classes from 3D Structure: A General Model and Examples of Experimental-Theoretic Scoring of Peptide Mass Fingerprints of <i>Leishmania Proteins</i>
AUTHORS: Concu, R ; Dea Ayuela, MA; Perez Montoto, LG; Bolas Fernández, F; Prado Prado, FJ; Podda, G; Uriarte, E; Ubeira, FM; González Díaz, H;
PUBLISHED: 2009, SOURCE: JOURNAL OF PROTEOME RESEARCH, VOLUME: 8, ISSUE: 9, PAGES: 4372-4382
AUTHORS: Concu, R ; Dea Ayuela, MA; Perez Montoto, LG; Bolas Fernández, F; Prado Prado, FJ; Podda, G; Uriarte, E; Ubeira, FM; González Díaz, H;
PUBLISHED: 2009, SOURCE: JOURNAL OF PROTEOME RESEARCH, VOLUME: 8, ISSUE: 9, PAGES: 4372-4382
538
TITLE: QSAR modelling of pancreatic β-cell KATP channel openers R/S-3,4-dihydro-2,2-dimethyl-6-halo-4-(substituted phenylaminocarbonylamino)-2H-1-benzopyrans using MLR-FA techniques Full Text
AUTHORS: Sk M Alam; Samanta, S; Halder, AK ; Basu, S; Jha, T;
PUBLISHED: 2009, SOURCE: European Journal of Medicinal Chemistry, VOLUME: 44, ISSUE: 1, PAGES: 359-364
AUTHORS: Sk M Alam; Samanta, S; Halder, AK ; Basu, S; Jha, T;
PUBLISHED: 2009, SOURCE: European Journal of Medicinal Chemistry, VOLUME: 44, ISSUE: 1, PAGES: 359-364
539
TITLE: QSAR study on coumarins as antimeningoencephalitic agents
AUTHORS: Jha, T; Chakrabortty, P; Adhikari, N; Halder, AK ; Maity, MK;
PUBLISHED: 2009, SOURCE: Internet Electronic Journal of Molecular Design, VOLUME: 8, ISSUE: 1, PAGES: 1-13
AUTHORS: Jha, T; Chakrabortty, P; Adhikari, N; Halder, AK ; Maity, MK;
PUBLISHED: 2009, SOURCE: Internet Electronic Journal of Molecular Design, VOLUME: 8, ISSUE: 1, PAGES: 1-13
INDEXED IN: 
Scopus
Scopus540
TITLE: QSPR Modelling With the Topological Substructural Molecular Design Approach: beta-Cyclodextrin Complexation Full Text
AUTHORS: Alfonso Perez Garrido; Aliuska M Morales Helguera; Natalia N D S Cordeiro ; Amalio G Garrido Escudero;
PUBLISHED: 2009, SOURCE: JOURNAL OF PHARMACEUTICAL SCIENCES, VOLUME: 98, ISSUE: 12, PAGES: 4557-4576
AUTHORS: Alfonso Perez Garrido; Aliuska M Morales Helguera; Natalia N D S Cordeiro ; Amalio G Garrido Escudero;
PUBLISHED: 2009, SOURCE: JOURNAL OF PHARMACEUTICAL SCIENCES, VOLUME: 98, ISSUE: 12, PAGES: 4557-4576
