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.
Projectos
Concepção molecular de novos receptores do tipo azacalixareno para química medicinal: encapsulamento de iões lantanideos e resolução de fármacos racémicos (PTDC/QUI/68582/2006)
CoordenadorFundação para a Ciência e a Tecnologia
Azacalix[2]areno[2]triazina complexos lantanideos Reconhecimento molecular Resolução enantiosselectivaCreating custom microenvironments for anion complexation in water (DP210100039)
Coordenador LocalOther 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, ...Desenvolvimento de transportadores azacalix(hetero)arenos para mediação do fluxo de aniões através de membranas: uma nova estratégia para o estudo da difusão passiva de iões (PTDC/QUI-QUI/101022/2008)
CoordenadorFundação para a Ciência e a Tecnologia
Transporte de aniões transmembranar Receptores azacalix(hetero)arenos Reconhecimento de aniões Química supramolecularEstudos estruturais e funcionais de proteinas de ligação ao hemo da família SOUL/HBP (PTDC/QUI/64203/2006)
ParticipanteFundação para a Ciência e a Tecnologia
interacção proteína/hemo RMN e Cristalografia Familia SOUL/HBP estrutura e função de proteínasNovos Compostos com Polioxometalatos e Moléculas Orgânicas Dipolares: Síntese, Caracterização e Determinação de Propriedades Ópticas não Lineares (POCTI/CTM/37713/2001)
ParticipanteFundação para a Ciência e a Tecnologia
polyoxometalato óptica não linear associações orgânico/inorgânico heteropolianiãoReconhecimento molecular dos poluentes fralato e ésteres do ácido ftálico por receptores ditópicos ou por distemas dicobre em cascata (POCI/QUI/56569/2004)
Coordenador LocalFundação para a Ciência e a Tecnologia
Reconhecimento molecular macrociclos e criptandos Química Supramolecular ftalatos e ésteres do ácido ftálicoTransporte transmembranar de aniões promovido por moléculas “drug-like”: construção de uma biblioteca de carregadores de aniões inspirados no Ataluren (PTC124) (PTDC/QEQ-SUP/4283/2014)
CoordenadorFundação para a Ciência e a Tecnologia
Publicações
Naphthalene Based Amide-Imine Derivative and its Dinuclear Vanadium Complex: Structures, Atmospheric CO2 Fixation and Theoretical Support
Ta, S; Ghosh, M; Molla, RA; Ghosh, S; Islam, M; Branclao, P; Felix, V; Das, D
2019, CHEMISTRYSELECT, 4, 35, 10254-10259.
Exploring Anticancer and (Bio)catalytic Activities of New Oxovanadium(V), Dioxomolybdenum(VI), and Copper(II) Complexes of Amide-Imine Conjugates
Ta S.; Ghosh M.; Ghosh K.; Branda› P.; FŽlix V.; Hira S.K.; Manna P.P.; Das D.
2019, ACS Applied Bio Materials, 2, 7.
Oxovanadium(V) and Dioxomolybdenum(VI) Complexes of Amide-Imine Conjugates: Structures, Catalytic and Antitumor Activities
Ta S.; Ghosh M.; Salam N.; Ghosh S.; Branda› P.; FŽlix V.; Hira S.K.; Manna P.P.; Das D.
2019, ACS Applied Bio Materials, 2, 9.
A Chiral Halogen-Bonding [3]Rotaxane for the Recognition and Sensing of Biologically Relevant Dicarboxylate Anions
Lim, JYC; Marques, I; Felix, V; Beer, PD
2018, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57, 2, 584-588.
Synthesis, characterization, spectral and catalytic activity of tetradentate (NNNO) azo-imine Schiff base copper(II) complexes
Pratihar, JL; Mandal, P; Brandao, P; Mal, D; Felix, V
2018, INORGANICA CHIMICA ACTA, 479, 221-228.
Anion Recognition by Partial Cone Dihomooxacalix[4]arene-Based Receptors Bearing Urea Groups: Remarkable Affinity for Benzoate Ion
Augusto, AS; Miranda, AS; Ascenso, JR; Miranda, MQ; Felix, V; Brancatelli, G; Hickey, N; Geremia, S; Marcos, PM
2018, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 41, 5657-5667.
Exploring (bio)catalytic activities of structurally characterised Cu(ii) and Mn(iii) complexes: histidine recognition and photocatalytic application of Cu(ii) complex and derived CuO nano-cubes
Kumari, B; Kundu, S; Ghosh, K; Banerjee, M; Pradhan, SK; Islam, SM; Brandao, P; Felix, V; Das, D
2018, DALTON TRANSACTIONS, 47, 39, 14008-14016.
Chiral halogen and chalcogen bonding receptors for discrimination of stereo- and geometric dicarboxylate isomers in aqueous media
Lim, JYC; Marques, I; Felix, V; Beer, PD
2018, CHEMICAL COMMUNICATIONS, 54, 77, 10851-10854.
Molybdenum(II) Complexes with -Diimines: Catalytic Activity in Organic and Ionic Liquid Solvents
Saraiva, MS; Nunes, CD; Felix, V; Ribeiro, APC; de Castro, CN; Calhorda, MJ
2018, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 35, 3922-3932.
Full elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigations
Marques, I; Costa, PMR; Miranda, MQ; Busschaert, N; Howe, ENW; Clarke, HJ; Haynes, CJE; Kirby, IL; Rodilla, AM; Perez-Tomas, R; Gale, PA; Felix, V
2018, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 32, 20796-20811.