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
Rhodamine derived colorimetric and fluorescence mercury(II) chemodosimeter for human breast cancer cell (MCF7) imaging
Kumari, B; Lohar, S; Adhikari, S; Sengupta, A; Chattopadhyay, A; Brandao, P; Felix, V; Das, D
2015, RSC ADVANCES, 5, 28, 21797-21802.
Vanadyl cationic complexes as catalysts in olefin oxidation
Nunes, CD; Vaz, PD; Felix, V; Veiros, LF; Moniz, T; Rangel, M; Realista, S; Mourato, AC; Calhorda, MJ
2015, DALTON TRANSACTIONS, 44, 11, 5125-5138.
Neutral bimetallic rhenium(I)-containing halogen and hydrogen bonding acyclic receptors for anion recognition
Mole, TK; Arter, WE; Marques, I; Felix, V; Beer, PD
2015, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 792, 206-210.
Synthesis and characterization of palladium (II) complex of Schiff base ligand: C-S bond cleavage and catalytic activity
Pattanayak, P; Patra, D; Brandao, P; Mal, D; Felix, V
2015, INORGANIC CHEMISTRY COMMUNICATIONS, 53, 68-71.
Comparing spectroscopic and electrochemical properties of complexes of type Cp'M(eta(3)-C3H5)(CO)(2) (Cp' = Cp, Ind, Flu): A complementary experimental and DFT study
Goncalves, IS; Veiros, LF; Gamelas, CA; Cabrita, C; Calhorda, MJ; Geraldes, CFGC; Green, J; Packham, E; Drew, MGB; Felix, V; Santos, AG; Romao, CC
2015, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 792, 154-166.
Heptacopper(II) and dicopper(II)-adenine complexes: synthesis, structural characterization, and magnetic properties
Ferreira, BJML; Brandao, P; Dos Santos, AM; Gai, Z; Cruz, C; Reis, MS; Santos, TM; Felix, V
2015, JOURNAL OF COORDINATION CHEMISTRY, 68, 16, 2770-2787.
Acylthioureas as anion transporters: the effect of intramolecular hydrogen bonding
Haynes, CJE; Busschaert, N; Kirby, IL; Herniman, J; Light, ME; Wells, NJ; Marques, I; Felix, V; Gale, PA
2014, ORGANIC & BIOMOLECULAR CHEMISTRY, 12, 1, 62-72.
Synthesis of new organochalcogen (Se or Te) based multifunctional pyrimidine derivatives: X-ray structure determination of 2,4-bis (arylchalcogenyl)pyrimidine and 2-chloro-4,6-bis(arylchalcogenyl) pyrimidine compounds
Arora, E; Bhasin, KK; Mehta, SK; Sharma, N; Bhasin, AKK; Jacob, C; Felix, V; Neogi, S
2014, POLYHEDRON, 81, 316-322.
Azacalix[2]arene[2]triazine-based receptors bearing carboxymethyl pendant arms on nitrogen bridges: synthesis and evaluation of their coordination ability towards copper(II)
Caio, JM; Esteves, T; Carvalho, S; Moiteiro, C; Felix, V
2014, ORGANIC & BIOMOLECULAR CHEMISTRY, 12, 4, 589-599.
Interaction of a calix[4]arene derivative with a DOPC bilayer: Biomolecular simulations towards chloride transport
Costa, PJ; Marques, I; Felix, V
2014, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1838, 3, 890-901.