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
Design of Protonated Polyazamacrocycles Based on Phenanthroline Motifs for Selective Uptake of Aromatic Carboxylate Anions and Herbicides
Cruz, C; Calisto, V; Delgado, R; Felix, V
2009, CHEMISTRY-A EUROPEAN JOURNAL, 15, 13, 3277-3289.
Synthesis and differentiation of alpha- and beta-glycoporphyrin stereoisomers by electrospray tandem mass spectrometry
Lourenco, LMO; Tome, JPC; Domingues, MRM; Domingues, P; Costa, PJ; Felix, V; Neves, MGPMS; Cavaleiro, JAS
2009, RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 23, 21, 3478-3483.
First X-ray structure of discrete anion [HgBr5](3-): Synthesis, characterization and single crystal X-ray structure determination of [Co(NH3)(6)][HgBr5]
Sharma, RP; Sharma, R; Kumar, A; Venugopalan, P; Brando, P; Felix, V
2009, INORGANIC CHEMISTRY COMMUNICATIONS, 12, 10, 945-947.
Second sphere coordination in anion binding: Synthesis, characterization and single crystal X-ray structure determination of tris(1,10-phenanthroline)cobalt(III) chloride dimesitylenesulphonate undecahydrate, [Co(phen)(3)]Cl[(CH3)(3)C6H2SO3](2)center dot 11H(2)O
Sharma, RP; Singh, A; Brandao, P; Felix, V; Venugopalan, P
2009, JOURNAL OF MOLECULAR STRUCTURE, 918, 1-3, 1-9.
Second sphere coordination in binding of fluoroanions: Synthesis, spectroscopic characterization and single crystal X-ray structure determination of [Co(phen)(3)](BF4)(3)center dot H2O and [Co(phen)(3)](PF6)(3)center dot CH3COCH3
Sharma, RP; Singh, A; Brandao, P; Felix, V; Venugopalan, P
2009, JOURNAL OF MOLECULAR STRUCTURE, 920, 1-3, 119-127.
Cationic metal complex, carbonatobis(1,10-phenanthroline)cobalt(III) as anion receptor: Synthesis, characterization, single crystal X-ray structure and packing analysis of [Co(phen)(2)CO3](3,5-dinitrobenzoate)center dot 5H(2)O
Sharma, RP; Singh, A; Brandao, P; Felix, V; Venugopalan, P
2009, JOURNAL OF MOLECULAR STRUCTURE, 921, 1-3, 227-232.
Second sphere coordination in anion binding: Synthesis, spectroscopic and X-ray structural study of [Co(phen)(3)](2)[Hg(SCN)(4)](3)center dot 3H(2)O
Sharma, RP; Singh, A; Venugopalan, P; Brandao, P; Felix, V
2009, JOURNAL OF MOLECULAR STRUCTURE, 933, 1-3, 63-68.
Interlocked Host Anion Recognition by an Indolocarbazole-Containing [2]Rotaxane
Brown, A; Mullen, KM; Ryu, J; Chmielewski, MJ; Santos, SM; Felix, V; Thompson, AL; Warren, JE; Pascu, SI; Beer, PD
2009, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 13, 4937-4952.
Polyaza Cryptand Receptor Selective for Dihydrogen Phosphate
Mateus, P; Delgado, R; Brandao, P; Felix, V
2009, JOURNAL OF ORGANIC CHEMISTRY, 74, 22, 8638-8646.
Sulfate anion templated synthesis of a triply interlocked capsule
Li, YT; Mullen, KM; Claridge, TDW; Costa, PJ; Felix, V; Beer, PD
2009, CHEMICAL COMMUNICATIONS, 46, 7134-7136.