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
A polynuclear Cu(ii) complex for real time monitoring of mitochondrial cytochromeCrelease during cellular apoptosis
Khanra, S; Ta, S; Paladhi, A; Ghosh, M; Ghosh, S; Hira, SK; Manna, PP; Brandao, P; Felix, V; Das, D
2020, CHEMICAL COMMUNICATIONS, 56, 48, 6563-6566.
ISBN:
1364-548X
Lipidomic analysis of human primary hepatocytes following LXR activation with GW3965 identifies AGXT2L1 as a main target associated to changes in phosphatidylethanolamine
Santinha, D; Klopot, A; Marques, I; Ellis, E; Jorns, C; Johansson, H; Melo, T; Antonson, P; Jakobsson, T; Felix, V; Gustafsson, JA; Domingues, MR; Mode, A; Helguero, LA
2020, JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY, 198.
The Green Box: An Electronically Versatile Perylene Diimide Macrocyclic Host for Fullerenes
Barendt, TA; Myers, WK; Cornes, SP; Lebedeva, MA; Porfyrakis, K; Marques, I; Felix, V; Beer, PD
2020, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142, 01-Jan, 349-364.
ISBN:
1520-5126
X-ray structurally characterized Mo (VI), Fe (III) and Cu (II) complexes of amide-imine conjugate: (bio)catalytic and histidine recognition studies
Ta, S; Ghosh, M; Salam, N; Das, J; Islam, M; Brandao, P; Felix, V; Sanmartin, J; Das, D
2020, APPLIED ORGANOMETALLIC CHEMISTRY, 34, 10.
ISBN:
1099-0739
Molybdenum(ii) complexes with p-substituted BIAN ligands: synthesis, characterization, biological activity and computational study
Quintal, S; da Silva, MJP; Martins, SRM; Sales, R; Felix, V; Drew, MGB; Meireles, M; Mourato, AC; Nunes, CD; Saraiva, MS; Machuqueiro, M; Calhorda, MJ
2019, DALTON TRANSACTIONS, 48, 23, 8449-8463.
ISBN:
1477-9234
Exploring aggregation-induced emission through tuning of ligand structure for picomolar detection of pyrene
Ghosh, M; Ta, S; Lohar, S; Das, S; Brandao, P; Felix, V; Das, D
2019, JOURNAL OF MOLECULAR RECOGNITION, 32, 5.
ISBN:
1099-1352
Anion Recognition in Water by Charge-Neutral Halogen and Chalcogen Bonding Foldamer Receptors
Borissov, A; Marques, I; Lim, JYC; Felix, V; Smith, MD; Beer, PD
2019, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 9, 4119-4129.
Fluorinated synthetic anion carriers: experimental and computational insights into transmembrane chloride transport
Spooner, MJ; Li, HY; Marques, I; Costa, PMR; Wu, X; Howe, ENW; Busschaert, N; Moore, SJ; Light, ME; Sheppard, DN; Felix, V; Gale, PA
2019, CHEMICAL SCIENCE, 10, 7, 1976-1985.
ISBN:
2041-6539
New Molybdenum(II) Complexes with alpha-Diimine Ligands: Synthesis, Structure, and Catalytic Activity in Olefin Epoxidation
Vasconcellos-Dias, M; Marreiros, J; Sales, R; Felix, V; Brandao, P; Nunes, CD; Calhorda, MJ
2019, MOLECULES, 24, 3.
Optical sensors for detection of nano-molar Zn2+ in aqueous medium: Direct evidence of probe- Zn2+ binding by single crystal X-ray structures
Mahiuddin, M; Banerjee, M; Shaikh, A; Shyam, T; Taniya, S; Ghosh, A; Adhikary, A; Brandao, P; Felix, V; Das, D
2019, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 368, 52-61.