91
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
INDEXED IN: Scopus WOS CrossRef: 3
IN MY: ORCID
92
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
INDEXED IN: Scopus WOS CrossRef: 36
93
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
INDEXED IN: Scopus WOS CrossRef: 12
IN MY: ORCID
94
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
INDEXED IN: Scopus WOS CrossRef: 16
IN MY: ORCID
95
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
INDEXED IN: Scopus WOS CrossRef: 11
97
TITLE: New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques  Full Text
AUTHORS: Ambure, P; Gajewicz Skretna, A; Cordeiro, MNDS ; Roy, K;
PUBLISHED: 2019, SOURCE: JOURNAL OF CHEMICAL INFORMATION AND MODELING, VOLUME: 59, ISSUE: 10
INDEXED IN: Scopus WOS CrossRef: 44
IN MY: ORCID
98
TITLE: On the role of the surface charge plane position at Au(hkl)-BMImPF(6) interfaces  Full Text
AUTHORS: Iuliia V Voroshylova ; Meeri Lembinen; Heigo Ers; Maksim Misin; Volodymyr A Koverga; Carlos M Pereira ; Vladislav B Ivanistsev; Natalia N D S Cordeiro ;
PUBLISHED: 2019, SOURCE: ELECTROCHIMICA ACTA, VOLUME: 318
INDEXED IN: Scopus WOS CrossRef: 14
IN MY: ORCID
99
TITLE: Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach
AUTHORS: Halder, AK ; Cordeiro, MNDS ;
PUBLISHED: 2019, SOURCE: ACS SUSTAINABLE CHEMISTRY & ENGINEERING, VOLUME: 7, ISSUE: 12
INDEXED IN: Scopus WOS CrossRef: 92
IN MY: ORCID
100
TITLE: PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms  Full Text
AUTHORS: Riccardo Concu ; Natalia N D S Cordeiro ; Cristian R Munteanu; Humbert Gonzalez Diaz;
PUBLISHED: 2019, SOURCE: JOURNAL OF PROTEOME RESEARCH, VOLUME: 18, ISSUE: 7
INDEXED IN: Scopus WOS CrossRef: 28
IN MY: ORCID
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