151
TITLE: Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study
AUTHORS: Kommu, A; Velachi, V; Natalia, M ; Cordeiro, DS; Singh, JK;
PUBLISHED: 2017, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY A, VOLUME: 121, ISSUE: 48
INDEXED IN: Scopus WOS CrossRef: 16
154
TITLE: Speeding Up the Virtual Design and Screening of Therapeutic Peptides: Simultaneous Prediction of Anticancer Activity and Cytotoxicity
AUTHORS: Speck Planche, A; Cordeiro, MNDS ;
PUBLISHED: 2017, SOURCE: Multi-Scale Approaches in Drug Discovery: From Empirical Knowledge to In silico Experiments and Back
INDEXED IN: Scopus CrossRef: 10
IN MY: ORCID
157
TITLE: Water dissociation on multimetallic catalysts  Full Text
AUTHORS: Jose L C Fajin ; Natalia N D S Cordeiro ; Jose R B Gomes;
PUBLISHED: 2017, SOURCE: APPLIED CATALYSIS B-ENVIRONMENTAL, VOLUME: 218
INDEXED IN: Scopus WOS CrossRef: 14
158
TITLE: A computational study of the interaction of graphene structures with biomolecular units  Full Text
AUTHORS: Diego L Lopez Carballeira; Nicolas Ramos Berdullas; Ignacio Perez Juste; Jose Luis C Cagide Fajin ; Natalia N D S Cordeiro ; Marcos Mandado;
PUBLISHED: 2016, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 18, ISSUE: 22
INDEXED IN: Scopus WOS CrossRef: 17
159
TITLE: A Machine Learning Approach for Hot-Spot Detection at Protein-Protein Interfaces  Full Text
AUTHORS: Rita Melo; Robert Fieldhouse; Andre Melo ; Joao D G Correia; Maria Natalia D S Cordeiro ; Zeynep H Gumus; Joaquim Costa ; Alexandre M J J Bonvin; Irina S Moreira ;
PUBLISHED: 2016, SOURCE: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, VOLUME: 17, ISSUE: 8
INDEXED IN: Scopus WOS CrossRef: 44
160
TITLE: Effect of the Exchange-Correlation Potential on the Transferability of Bronsted-Evans-Polanyi Relationships in Heterogeneous Catalysis  Full Text
AUTHORS: Jose L C Fajin ; Francesc Vines; Natalia N D S Cordeiro ; Francesc Illas; Jose R B Gomes;
PUBLISHED: 2016, SOURCE: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, VOLUME: 12, ISSUE: 5
INDEXED IN: Scopus WOS CrossRef: 20
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