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Educational Publication

Química Computacional
Maria Natália Cordeiro (Author) (FCUP); André Melo (Author) (FCUP)

Summary of Presentation in an International Conference

Binding mode, interactions and dual-activity of a vinyl sulfone inhibitor with the cysteine proteases of P. falciparum, falcipain-2 and falcipain-3 : a molecular dynamics study
C. Teixeira (Author) (Other); J. R. B. Gomes (Author) (Other); P. Gomes (Author) (FCUP)

Article in International Scientific Journal

Transfer of K+ cation across a water/dichloromethane interface: a steered molecular dynamics study with implications in cation extraction
Mario Valente (Author) (FCUP); Sérgio Sousa (Author) (FCUP); Alexandre Magalhães (Author) (FCUP); Ana Freire (Author) (FCUP)
Towards an understanding of the aqueous solubility of amino acids in the presence of salts: A Molecular Dynamics simulation study
Luciana I. N. Tomé (Author) (Other); Miguel Jorge (Author) (FEUP); José R. B. Gomes (Author) (Other); João A. P. Coutinho (Author) (Other)
The effect of cationic gemini surfactants upon lipid membranes. An experimental and molecular dynamics simulation study
Joao A S Almeida (Author) (Other); Eduardo F Marques (Author) (FCUP); Amalia S Jurado (Author) (Other); Alberto A C C Pais (Author) (Other)
Structure of Mixed Self-Assembled Monolayers on Gold Nanoparticles at Three Different Arrangements
Vasumathi Velachi (Author) (Other); Debdip Bhandary (Author) (Other); Jayant K. Singh (Author) (Other); Maria Natália Cordeiro (Author) (FCUP)
QSPR and Flow Cytometry Analysis (QSPR-FCA): Review and New Findings on Parallel Study of Multiple Interactions of Chemical Compounds with Immune Cellular and Molecular Targets
Esvieta Tenorio-Borroto (Author) (Other); Fabiola Rivera Ramirez (Author) (Other); Alejandro Planche (Author) (FCUP); Maria Natália Cordeiro (Author) (FCUP); Feng Luan (Author) (FCUP); Humberto Gonzalez-Diaz (Author) (Other)
Matrix Trace Operators: From Spectral Moments of Molecular Graphs and Complex Networks to Perturbations in Synthetic Reactions, Micelle Nanoparticles, and Drug ADME Processes
Humberto Gonzalez-Diaz (Author) (Other); Sonia Arrasate (Author) (Other); Asier Gomez-San Juan (Author) (Other); Nuria Sotomayor (Author) (Other); Esther Lete (Author) (Other); Alejandro Planche (Author) (FCUP); Juan M. Ruso (Author) (Other); Feng Luan (Author) (FCUP); Maria Natália Cordeiro (Author) (FCUP)
Gas-phase molecular structure and energetics of anionic silicates
Jose R B Gomes (Author) (Other); Natalia N D S Cordeiro (Author) (FCUP); Miguel Jorge (Author) (Other)
Factors influencing the binding of a potassium cation to a poly-ethylene-glycol type podand in liquid-liquid extraction – a molecular dynamics study
Mario Valente (Author) (FCUP); Sérgio Sousa (Author) (FCUP); Alexandre L. Magalhães (Author) (FCUP); Ana Cristina Freire (Author) (FCUP)
Effects of Axial Coordination on Immobilized Mn(salen) Catalysts
Filipe Gil (Author) (FCUP); Ricardo A. Mosquera (Author) (Other); André Melo (Author) (FCUP); Ana Freire (Author) (FCUP); Maria Natália Cordeiro (Author) (FCUP)
Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends
José Fagín (Author) (FCUP); Maria Natália Cordeiro (Author) (FCUP); José Richard Baptista Gomes (Author) (Other)
Complexation of alkali metal cations by crown-ether type pod ands with applications in solvent extraction:insights from quantum mechanical calculations
Mário Valente (Author) (FCUP); Sérgio Sousa (Author) (FCUP); Alexandre Magalhães (Author) (FCUP); Ana Cristina Freire (Author) (FCUP)
Chemoinformatics in Metabolomics, Modeling Chemical Reactivity and ADMET Processes Part 1
Humberto Gonzalez-Diaz (Author) (Other); Alejandro Speck-Planche (Author) (FCUP); Maria Natália Cordeiro (Author) (FCUP)
Chemoinformatics for medicinal chemistry: in silico model to enable the discovery of potent and safer anti-cocci agents
Alejandro Planche (Author) (FCUP); Maria Natália Cordeiro (Author) (FCUP)
A DFT quantum mechanical study of 3-hydroxy-4-pyrone and 3-hydroxy-4-pyridinone based oxidovanadium(IV) complexes
Biernacki, K (Author) (Other); Alexandre L. Magalhes (Author) (FCUP); Freire, C (Author) (FCUP); Maria Rangel (Author) (ICBAS)
A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces: 2. Density Profiles
Miguel Jorge (Author) (Other); György Hantal (Author) (Other); Pál Jedlovszky (Author) (Other); M. Natalia D. S. Cordeiro (Author) (FCUP)

Article in International Conference Proceedings Book

Molecular Simulation of the Synthesis of Periodic Mesoporous Silica
Miguel Jorge (Author) (FEUP); Nigel Seaton (Author) (Other)

International Conference Proceedings Book

Book of Abstracts of the 7th International Conference on Ionic Liquid-Based Materials - ILMAT 2023
José C. S. Costa (Editor) (FCUP); Luis M. N. B. F. Santos (Editor) (FCUP)

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