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: 607
15 Team MembersFilters -> Year: 2024
481
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
482
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
483
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
484
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
485
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
486
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
487
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
488
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
489
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
490
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
491
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
492
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
Scopus493
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
494
TITLE: Stereoselectivity of the aza-Diels-Alder reaction between cyclopentadiene and protonated phenylethylimine derived from glyoxylates. A density functional theory study Full Text
AUTHORS: Filipe Teixeira ; Jose E Rodriguez Borges ; Andre Melo ; Natalia N D S Cordeiro ;
PUBLISHED: 2009, SOURCE: CHEMICAL PHYSICS LETTERS, VOLUME: 477, ISSUE: 1-3, PAGES: 60-64
AUTHORS: Filipe Teixeira ; Jose E Rodriguez Borges ; Andre Melo ; Natalia N D S Cordeiro ;
PUBLISHED: 2009, SOURCE: CHEMICAL PHYSICS LETTERS, VOLUME: 477, ISSUE: 1-3, PAGES: 60-64
495
TITLE: The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY C, VOLUME: 113, ISSUE: 20, PAGES: 8864-8877
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Jose R B Gomes ;
PUBLISHED: 2009, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY C, VOLUME: 113, ISSUE: 20, PAGES: 8864-8877
496
TITLE: Theoretical Prediction of Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210). 3D-Morse Descriptor and its Application in Computational Chemistry) Full Text
AUTHORS: Liane Saiz Urra; Yunierkis Perez Castillo; Maykel P Perez Gonzalez; Reinaldo Molina Ruiz; Natalia N D S Cordeiro ; Enrique E Rodriguez Borges ; Xerardo Garcia Mera;
PUBLISHED: 2009, SOURCE: QSAR & COMBINATORIAL SCIENCE, VOLUME: 28, ISSUE: 1, PAGES: 98-110
AUTHORS: Liane Saiz Urra; Yunierkis Perez Castillo; Maykel P Perez Gonzalez; Reinaldo Molina Ruiz; Natalia N D S Cordeiro ; Enrique E Rodriguez Borges ; Xerardo Garcia Mera;
PUBLISHED: 2009, SOURCE: QSAR & COMBINATORIAL SCIENCE, VOLUME: 28, ISSUE: 1, PAGES: 98-110
497
TITLE: Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution Full Text
AUTHORS: David A Rincon; Natalia N D S Cordeiro ; Ricardo A Mosquera; Fernanda Borges ;
PUBLISHED: 2009, SOURCE: CHEMICAL PHYSICS LETTERS, VOLUME: 467, ISSUE: 4-6, PAGES: 249-254
AUTHORS: David A Rincon; Natalia N D S Cordeiro ; Ricardo A Mosquera; Fernanda Borges ;
PUBLISHED: 2009, SOURCE: CHEMICAL PHYSICS LETTERS, VOLUME: 467, ISSUE: 4-6, PAGES: 249-254
498
TITLE: 3D-MEDNEs: an alternative "in silico" technique for chemical research in toxicology. 2. Quantitative Proteome-Toxicity Relationships (QPTR) based on mass spectrum spiral entropy Full Text
AUTHORS: Maykel Cruz Monteagudo ; Humberto Gonzalez Diaz; Fernanda Borges ; Elena Rosa Dominguez; Natalia N D S Cordeiro ;
PUBLISHED: 2008, SOURCE: CHEMICAL RESEARCH IN TOXICOLOGY, VOLUME: 21, ISSUE: 3, PAGES: 619-632
AUTHORS: Maykel Cruz Monteagudo ; Humberto Gonzalez Diaz; Fernanda Borges ; Elena Rosa Dominguez; Natalia N D S Cordeiro ;
PUBLISHED: 2008, SOURCE: CHEMICAL RESEARCH IN TOXICOLOGY, VOLUME: 21, ISSUE: 3, PAGES: 619-632
499
TITLE: Applications of 2D Descriptors in Drug Design: A DRAGON Tale
AUTHORS: Aliuska Morales Helguera; Robert D Combes; Maykel Perez Gonzalez; Natalia N D S Cordeiro ;
PUBLISHED: 2008, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 8, ISSUE: 18, PAGES: 1628-1655
AUTHORS: Aliuska Morales Helguera; Robert D Combes; Maykel Perez Gonzalez; Natalia N D S Cordeiro ;
PUBLISHED: 2008, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 8, ISSUE: 18, PAGES: 1628-1655
500
TITLE: Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity Full Text
AUTHORS: Maykel Cruz Monteagudo ; Natalia N D S Cordeiro ; Fernanda Borges ;
PUBLISHED: 2008, SOURCE: JOURNAL OF COMPUTATIONAL CHEMISTRY, VOLUME: 29, ISSUE: 4, PAGES: 533-549
AUTHORS: Maykel Cruz Monteagudo ; Natalia N D S Cordeiro ; Fernanda Borges ;
PUBLISHED: 2008, SOURCE: JOURNAL OF COMPUTATIONAL CHEMISTRY, VOLUME: 29, ISSUE: 4, PAGES: 533-549
