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
No data about last update.
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
121
TITLE: CompScore: boosting structure-based virtual screening performance by incorporating docking scoring functions components into consensus scoring
AUTHORS: Yunierkis Perez-Castillo; Stellamaris Sotomayor-Burneo; Karina Jimenes-Vargas; Mario Gonzalez-Rodriguez; Maykel Cruz-Monteagudo; Vinicio Armijos-Jaramillo; Natália N D S Cordeiro ; Fernanda Borges ; Aminael Sánchez-Rodríguez; Eduardo Tejera;
PUBLISHED: 2019
AUTHORS: Yunierkis Perez-Castillo; Stellamaris Sotomayor-Burneo; Karina Jimenes-Vargas; Mario Gonzalez-Rodriguez; Maykel Cruz-Monteagudo; Vinicio Armijos-Jaramillo; Natália N D S Cordeiro ; Fernanda Borges ; Aminael Sánchez-Rodríguez; Eduardo Tejera;
PUBLISHED: 2019
122
TITLE: Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1) Full Text
AUTHORS: Michael Gonzalez Durruthy ; Jose M Monserrat; Patricia Viera de Oliveira; Solange Binotto Fagan; Adriano V Werhli; Karina Machado; Andre Melo ; Humberto Gonzalez Diaz; Riccardo Concu ; Natalia N D S Cordeiro ;
PUBLISHED: 2019, SOURCE: CHEMICAL RESEARCH IN TOXICOLOGY, VOLUME: 32, ISSUE: 4, PAGES: 566-577
AUTHORS: Michael Gonzalez Durruthy ; Jose M Monserrat; Patricia Viera de Oliveira; Solange Binotto Fagan; Adriano V Werhli; Karina Machado; Andre Melo ; Humberto Gonzalez Diaz; Riccardo Concu ; Natalia N D S Cordeiro ;
PUBLISHED: 2019, SOURCE: CHEMICAL RESEARCH IN TOXICOLOGY, VOLUME: 32, ISSUE: 4, PAGES: 566-577
123
TITLE: Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool Full Text
AUTHORS: Halder, AK ; Cordeiro, MNDS ;
PUBLISHED: 2019, SOURCE: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, VOLUME: 20, ISSUE: 17, PAGES: 4191
AUTHORS: Halder, AK ; Cordeiro, MNDS ;
PUBLISHED: 2019, SOURCE: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, VOLUME: 20, ISSUE: 17, PAGES: 4191
124
TITLE: Distance Angle Descriptors of the Interionic and Ion-Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study
AUTHORS: Koverga, VA; Smortsova, Y; Miannay, FA; Kalugin, ON; Takamuku, T; Jedlovszky, P; Marekha, B; Cordeiro, MNDS ; Idrissi, A;
PUBLISHED: 2019, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 123, ISSUE: 28, PAGES: 6065-6075
AUTHORS: Koverga, VA; Smortsova, Y; Miannay, FA; Kalugin, ON; Takamuku, T; Jedlovszky, P; Marekha, B; Cordeiro, MNDS ; Idrissi, A;
PUBLISHED: 2019, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY B, VOLUME: 123, ISSUE: 28, PAGES: 6065-6075
125
TITLE: Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization Full Text
AUTHORS: Magalhaes, PR; Machuqueiro, M; Almeida, JG; Melo, A ; Cordeiro, MNDS ; Verde, SC; Gumus, ZH; Moreira, IS; Correia, JDG; Melo, R;
PUBLISHED: 2019, SOURCE: BIOMOLECULES, VOLUME: 9, ISSUE: 11, PAGES: 706
AUTHORS: Magalhaes, PR; Machuqueiro, M; Almeida, JG; Melo, A ; Cordeiro, MNDS ; Verde, SC; Gumus, ZH; Moreira, IS; Correia, JDG; Melo, R;
PUBLISHED: 2019, SOURCE: BIOMOLECULES, VOLUME: 9, ISSUE: 11, PAGES: 706
126
TITLE: Dynamical rearrangement of human epidermal growth factor receptor 2 upon antibody binding: effects on the dimerization
AUTHORS: Pedro R Magalhães; Miguel Machuqueiro; José G Almeida; André Melo ; Natalia N D S Cordeiro; Sandra Cabo Verde; Zeynep H Gümüş; Irina S Moreira; João D G Correia; Rita Melo;
PUBLISHED: 2019
AUTHORS: Pedro R Magalhães; Miguel Machuqueiro; José G Almeida; André Melo ; Natalia N D S Cordeiro; Sandra Cabo Verde; Zeynep H Gümüş; Irina S Moreira; João D G Correia; Rita Melo;
PUBLISHED: 2019
INDEXED IN: 
CrossRef
CrossRef127
TITLE: Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes Full Text
AUTHORS: Iván González-Veloso ; Jesús Rodríguez-Otero; Enrique M Cabaleiro-Lago;
PUBLISHED: 2019, SOURCE: Physical Chemistry Chemical Physics, VOLUME: 21, ISSUE: 30, PAGES: 16665-16675
AUTHORS: Iván González-Veloso ; Jesús Rodríguez-Otero; Enrique M Cabaleiro-Lago;
PUBLISHED: 2019, SOURCE: Physical Chemistry Chemical Physics, VOLUME: 21, ISSUE: 30, PAGES: 16665-16675
128
TITLE: Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity
AUTHORS: Caballero Alfonso, AY; Cruz Monteagudo, M; Tejera, E; Benfenati, E; Borges, F ; Cordeiro, MNDS ; Armijos Jaramillo, V; Perez Castillo, Y;
PUBLISHED: 2019, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 19, ISSUE: 11, PAGES: 957-969
AUTHORS: Caballero Alfonso, AY; Cruz Monteagudo, M; Tejera, E; Benfenati, E; Borges, F ; Cordeiro, MNDS ; Armijos Jaramillo, V; Perez Castillo, Y;
PUBLISHED: 2019, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 19, ISSUE: 11, PAGES: 957-969
129
TITLE: From biomedicinal to in silico models and back to therapeutics: a review on the advancement of peptidic modeling
AUTHORS: Ana S Moura ; Amit K Halder; Natalia N D S Cordeiro ;
PUBLISHED: 2019, SOURCE: FUTURE MEDICINAL CHEMISTRY, VOLUME: 11, ISSUE: 17, PAGES: 2313-2331
AUTHORS: Ana S Moura ; Amit K Halder; Natalia N D S Cordeiro ;
PUBLISHED: 2019, SOURCE: FUTURE MEDICINAL CHEMISTRY, VOLUME: 11, ISSUE: 17, PAGES: 2313-2331
130
TITLE: Implicit solvent effects in the determination of Bronsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions Full Text
AUTHORS: Gomes, JRB; Vines, F; Illas, F; Fajin, JLC ;
PUBLISHED: 2019, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 21, ISSUE: 32, PAGES: 17687-17695
AUTHORS: Gomes, JRB; Vines, F; Illas, F; Fajin, JLC ;
PUBLISHED: 2019, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 21, ISSUE: 32, PAGES: 17687-17695
131
TITLE: Improving Vibrational Mode Interpretation Using Bayesian Regression Full Text
AUTHORS: Filipe Teixeira ; Natalia N D S Cordeiro ;
PUBLISHED: 2019, SOURCE: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, VOLUME: 15, ISSUE: 1, PAGES: 456-470
AUTHORS: Filipe Teixeira ; Natalia N D S Cordeiro ;
PUBLISHED: 2019, SOURCE: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, VOLUME: 15, ISSUE: 1, PAGES: 456-470
132
TITLE: In vitro and in silico protein corona formation evaluation of curcumin and capsaicin loaded-solid lipid nanoparticles Full Text
AUTHORS: Vivian Shinobu K Kishimoto Nishihira; Alexandre Machado Rubim; Morgana Brondani; Jessica Tadiello dos Santos; Ariane Ribas Pohl; Jadriane Fontoura Friedrich; Jessica Dotto de Lara; Christian Masseron Nunes; Luciane Rosa Feksa; Eder Simao; Rodrigo de Almeida Vaucher; Michael Gonzalez Durruthy ; Luciane Varini Laporta; Virginia Cielo Rech;
PUBLISHED: 2019, SOURCE: TOXICOLOGY IN VITRO, VOLUME: 61, PAGES: 104598
AUTHORS: Vivian Shinobu K Kishimoto Nishihira; Alexandre Machado Rubim; Morgana Brondani; Jessica Tadiello dos Santos; Ariane Ribas Pohl; Jadriane Fontoura Friedrich; Jessica Dotto de Lara; Christian Masseron Nunes; Luciane Rosa Feksa; Eder Simao; Rodrigo de Almeida Vaucher; Michael Gonzalez Durruthy ; Luciane Varini Laporta; Virginia Cielo Rech;
PUBLISHED: 2019, SOURCE: TOXICOLOGY IN VITRO, VOLUME: 61, PAGES: 104598
133
TITLE: Influence of alcohols on the inter-ion interactions in ionic liquids: A molecular dynamics study Full Text
AUTHORS: Nádia M. Figueiredo ; Voroshylova, IV ; Koverga, VA; Ferreira, ESC ; Cordeiro, MNDS ;
PUBLISHED: 2019, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 294, PAGES: 111538
AUTHORS: Nádia M. Figueiredo ; Voroshylova, IV ; Koverga, VA; Ferreira, ESC ; Cordeiro, MNDS ;
PUBLISHED: 2019, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 294, PAGES: 111538
134
TITLE: Interactions of graphene derivatives with glutamate-neurotransmitter: A parallel first principles - Docking investigation Full Text
AUTHORS: Mariana Zancan Tonel; Michael Gonzalez Durruthy ; Ivana Zanella; Solange Binotto Fagan;
PUBLISHED: 2019, SOURCE: JOURNAL OF MOLECULAR GRAPHICS & MODELLING, VOLUME: 88, PAGES: 121-127
AUTHORS: Mariana Zancan Tonel; Michael Gonzalez Durruthy ; Ivana Zanella; Solange Binotto Fagan;
PUBLISHED: 2019, SOURCE: JOURNAL OF MOLECULAR GRAPHICS & MODELLING, VOLUME: 88, PAGES: 121-127
135
TITLE: Local structure and hydrogen bonding in liquid gamma-butyrolactone and propylene carbonate: A molecular dynamics simulation Full Text
AUTHORS: Koverga, VA; Voroshylova, IV ; Smortsova, Y; Miannay, FA; Cordeiro, MNDS ; Idrissi, A; Kalugin, ON;
PUBLISHED: 2019, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 287, PAGES: 110912
AUTHORS: Koverga, VA; Voroshylova, IV ; Smortsova, Y; Miannay, FA; Cordeiro, MNDS ; Idrissi, A; Kalugin, ON;
PUBLISHED: 2019, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 287, PAGES: 110912
136
TITLE: MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondria! F0F1-ATPase Inhibitors Full Text
AUTHORS: Michael Gonzalez Durruthy ; Silvana Manske Nunes; Juliane Ventura Lima; Marcos A Gelesky; Humberto Gonzalez Diaz; Jose M Monserrat; Riccardo Concu ; Natalia N D S Cordeiro ;
PUBLISHED: 2019, SOURCE: JOURNAL OF CHEMICAL INFORMATION AND MODELING, VOLUME: 59, ISSUE: 1, PAGES: 86-97
AUTHORS: Michael Gonzalez Durruthy ; Silvana Manske Nunes; Juliane Ventura Lima; Marcos A Gelesky; Humberto Gonzalez Diaz; Jose M Monserrat; Riccardo Concu ; Natalia N D S Cordeiro ;
PUBLISHED: 2019, SOURCE: JOURNAL OF CHEMICAL INFORMATION AND MODELING, VOLUME: 59, ISSUE: 1, PAGES: 86-97
137
TITLE: Modeling drug-drug interactions of AZD1208 with Vincristine and Daunorubicin on ligand-extrusion binding TMD-domains of multidrug resistance P-glycoprotein (ABCB1) Full Text
AUTHORS: Maiara Bernardes Marques; Patricia Viera de Oliveira; Solange Binotto Fagan; Bruno Rodrigues Oliveira ; Bruna Felix D da Silva Nornberg; Daniela Volcan Almeida; Luis Fernando Marins; Michael Gonzalez Durruthy ;
PUBLISHED: 2019, SOURCE: TOXICOLOGY, VOLUME: 411, PAGES: 81-92
AUTHORS: Maiara Bernardes Marques; Patricia Viera de Oliveira; Solange Binotto Fagan; Bruno Rodrigues Oliveira ; Bruna Felix D da Silva Nornberg; Daniela Volcan Almeida; Luis Fernando Marins; Michael Gonzalez Durruthy ;
PUBLISHED: 2019, SOURCE: TOXICOLOGY, VOLUME: 411, PAGES: 81-92
138
TITLE: Molecular alteration in drug susceptibility against subtype B and C-SA HIV-1 proteases: MD study Full Text
AUTHORS: Amit Kumar Halder ; Bahareh Honarparvar;
PUBLISHED: 2019, SOURCE: Structural Chemistry, VOLUME: 30, ISSUE: 5, PAGES: 1715-1727
AUTHORS: Amit Kumar Halder ; Bahareh Honarparvar;
PUBLISHED: 2019, SOURCE: Structural Chemistry, VOLUME: 30, ISSUE: 5, PAGES: 1715-1727
139
TITLE: Multi-Target Chemometric Modelling, Fragment Analysis and Virtual Screening with ERK Inhibitors as Potential Anticancer Agents Full Text
AUTHORS: Amit Kumar Halder ; Amal Kanta Giri; Maria Nata'lia Dias Soeiro Cordeiro ;
PUBLISHED: 2019, SOURCE: MOLECULES, VOLUME: 24, ISSUE: 21, PAGES: 3909
AUTHORS: Amit Kumar Halder ; Amal Kanta Giri; Maria Nata'lia Dias Soeiro Cordeiro ;
PUBLISHED: 2019, SOURCE: MOLECULES, VOLUME: 24, ISSUE: 21, PAGES: 3909
140
TITLE: New Mechanistic Insight on the PIM-1 Kinase Inhibitor AZD1208 Using Multidrug Resistant Human Erythroleukemia Cell Lines and Molecular Docking Simulations
AUTHORS: Maiara Bernardes Marques; Michael Gonzalez Durruthy ; Bruna Felix D da Silva Nornberg; Bruno Rodrigues Oliveira; Daniela Volcan Almeida; Ana Paula D de Souza Votto; Luis Fernando Marins;
PUBLISHED: 2019, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 19, ISSUE: 11, PAGES: 914-926
AUTHORS: Maiara Bernardes Marques; Michael Gonzalez Durruthy ; Bruna Felix D da Silva Nornberg; Bruno Rodrigues Oliveira; Daniela Volcan Almeida; Ana Paula D de Souza Votto; Luis Fernando Marins;
PUBLISHED: 2019, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 19, ISSUE: 11, PAGES: 914-926
