molecular modelling group
The research field of our modelling group includes both experimental and computational areas of supramolecular chemistry, in the following research lines
Computer modelling of drug-biological target interactions;
Theoretical investigation of halogen bonds in interlocked and/or macrocyclic receptors;
Molecular design of artificial receptors for anion recognition;
Computational studies of the diffusion of delivery-systems in cellular membrane models.
The computational research includes mainly quantum calculations and molecular dynamics simulations. The experimental structural studies are carried out primarily through single crystal X-ray diffraction using a CCD system. Our group is currently hosted at the Department of Health Sciences.
Most of these research topics are part of our extensive international scientific network (more details bellow).
Further information about our group can be found at the Molecular Modeling Group site.
Projects
Anion transmembrane transport promoted by drug-like molecules: building a library of anion carriers inspired in Ataluren (PTC124) (PTDC/QEQ-SUP/4283/2014)
CoordinatorFundação para a Ciência e a Tecnologia
Creating custom microenvironments for anion complexation in water (DP210100039)
Local CoordinatorOther International
Creating custom microenvironments for anion complexation in water. This proposal will exploit a new strategy in the design of anion receptors that function in water by employing the microenvironment formed in aggregates of these molecules. The outcome of the project will be a series of new materials designed to selective bind particular anions, ...Development of azacalix(hetero)arene transporters for mediated anionic flux across membranes: a novel approach for studying ionic passive diffusion (PTDC/QUI-QUI/101022/2008)
CoordinatorFundação para a Ciência e a Tecnologia
Transmembrane anion transport Aza-bridged calix(hetero)aromatic receptors Anion binding Supramolecular chemistryMolecular design of novel aza-bridged calixarene receptors for medicinal chemistry: encapsulation of lanthanide ions and chiral resolution of drugs (PTDC/QUI/68582/2006)
CoordinatorFundação para a Ciência e a Tecnologia
Azacalix[2]arene[2]triazine Lanthanide complexes Molecular recognition Enantioselective resolutionMolecular hybrids of polyoxometalates and dipolar organic molecules: synthesis, characterization and determination of non-linear optical properties (POCTI/CTM/37713/2001)
PartnerFundação para a Ciência e a Tecnologia
polyoxometalate optical nonlinearity organic/inorganic hybrid nonlinear optical materialsMolecular recognition of phthalate and phthalic acid esters pollutants by ditopic receptors or by cascade dicopper systems (POCI/QUI/56569/2004)
Local CoordinatorFundação para a Ciência e a Tecnologia
Molecular recognition macrocycles and cryptands Supramolecular Chemistry phthalate and phthalic acid estersStructural and functional studies of the soul/hbp family of heme-binding proteins (PTDC/QUI/64203/2006)
PartnerFundação para a Ciência e a Tecnologia
heme binding NMR SOUL/HBP family structure and functionPublications
Binding studies of a protonated dioxatetraazamacrocycle with carboxylate substrates
Carvalho, S; Delgado, R; Drew, MGB; Calisto, V; Felix, V
2008, TETRAHEDRON, 64, 22, 5392-5403.
Cascade dicopper architectures of a dibenzodioxatetraazamacrocycle
Carvalho, S; Delgado, R; Drew, MGB; Felix, V; Figueira, M; Henriques, RT
2008, POLYHEDRON, 27, 2, 679-687.
Properties of a new 4-imidazolyl derivative of a 14-membered tetraazamacrocyclic chelating agent
Nunes, RM; Delgado, R; Cabral, MF; Costa, J; Brandao, P; Felix, V; Goodfellow, BJ
2007, DALTON TRANSACTIONS, 40, 4536-4545.
New dioxadiaza- and trioxadiaza-macrocycles containing one dibenzofuran unit with two amino pendant arms: synthesis, protonation and complexation studies
Li, F; Li, L; Delgado, R; Drew, MGB; Felix, V
2007, DALTON TRANSACTIONS, 13, 1316-1324.
Copper complexes of new benzodioxotetraaza macrocycles with potential applications in nuclear medicine
Antunes, P; Delgado, R; Drew, MGB; Felix, V; Maecke, H
2007, INORGANIC CHEMISTRY, 46, 8, 3144-3153.
Evaluation of the binding ability of a novel dioxatetraazamacrocyclic receptor that contains two phenanthroline units: Selective uptake of carboxylate anions
Cruz, C; Delgado, R; Drew, MGB; Felix, V
2007, JOURNAL OF ORGANIC CHEMISTRY, 72, 11, 4023-4034.
Dicopper(II) complexes of a new di-para-xylyldioxatetraazamacrocycle and cascade species with dicarboxylate anions: thermodynamics and structural properties
Carvalho, S; Delgado, R; Drew, MGB; Felix, V
2007, DALTON TRANSACTIONS, 23, 2431-2439.
Metal complexes of cyclen and cyclam derivatives useful for medical applications: a discussion based on thermodynamic stability constants and structural data
Delgado, R; Felix, V; Lima, LMP; Price, DW
2007, DALTON TRANSACTIONS, 26, 2734-2745.
Molybdenum eta(3)-allyl dicarbonyl complexes as a new class of precursors for highly reactive epoxidation catalysts with tert-butyl hydroperoxide
Alonso, JC; Neves, P; da Silva, MJ; Quintal, S; Vaz, PD; Silva, C; Valente, AA; Ferreira, P; Calhorda, MJ; Felix, V; Drew, MGB
2007, ORGANOMETALLICS, 26, 23, 5548-5556.
Coordination modes of 3-aminosalicylic and 3-hydroxyanthranilic acids in palladium(II), platinum(II) and rhenium(V) complexes. The crystal structure of cis-[Pt(HsalNH)(PPh3)(2)] (.) 0.25C(2)H(5)OH
Quintal, SMO; Felix, V; Drew, MGB; Nogueira, HIS
2006, POLYHEDRON, 25, 3, 753-758.