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
Lithiation of N,N,N ',N '-tetraisopropylpyridine-2,6-dicarboxamide: synthesis, characterization and single crystal X-ray studies of chalcogen (Se/Te) derivatives of N,N,N ',N '-tetraisopropylpyridine-2,6-dicarboxamide
Dhau, JS; Dhir, R; Singh, A; Singh, A; Brandao, P; Felix, V
2014, TETRAHEDRON, 70, 33, 4876-4883.
Synthesis and characterization of pyrimidyl- and pyrazinylselenium compounds: X-ray structure of 2,5-bis(methylselenenyl)pyrazine
Dhau, JS; Singh, A; Singh, A; Dhir, R; Brandao, P; Felix, V
2014, INORGANICA CHIMICA ACTA, 421, 359-363.
Synthesis and antibacterial activity of pyridylselenium compounds: Self-assembly of bis(3-bromo-2-pyridyl)diselenide via intermolecular secondary and pi center dot center dot center dot pi stacking interactions
Dhau, JS; Singh, A; Singh, A; Sooch, BS; Brandao, P; Felix, V
2014, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 766, 57-66.
Halogen bonding in water results in enhanced anion recognition in acyclic and rotaxane hosts
Langton, MJ; Robinson, SW; Marques, I; Felix, V; Beer, PD
2014, NATURE CHEMISTRY, 6, 12, 1039-1043.
Tris-thiourea tripodal-based molecules as chloride transmembrane transporters: insights from molecular dynamics simulations
Marques, I; Colaco, AR; Costa, PJ; Busschaert, N; Gale, PA; Felix, V
2014, SOFT MATTER, 10, 20, 3608-3621.
Synthesis, characterizations and structure of orthometallated Pt(II) and Pt(IV) complexes: Oxidative addition to C,N,N,O coordinated Pt(II) complexes
Pattanayak, P; Parua, SP; Patra, D; Pratihar, JL; Brandao, P; Felix, V; Chattopadhyay, S
2014, POLYHEDRON, 70, 1-5.
Synthesis, crystal structure, spectral properties and catalytic activity of binuclear copper(II), mononuclear nickel(II) and cobalt(III) complexes containing Schiff base ligand
Pattanayak, P; Pratihar, JL; Patra, D; Brandao, P; Felix, V
2014, INORGANICA CHIMICA ACTA, 418, 171-179.
Synthesis, characterization, structure and properties of copper and palladium complexes incorporating azo-amide ligands
Pattanayak, P; Pratihar, JL; Patra, D; Brandao, P; Felix, V; Chattopadhyay, S
2014, POLYHEDRON, 79, 43-51.
Halide selective anion recognition by an amide-triazolium axle containing [2]rotaxane
White, NG; Colaco, AR; Marques, I; Felix, V; Beer, PD
2014, ORGANIC & BIOMOLECULAR CHEMISTRY, 12, 27, 4924-4931.
sugE: A gene involved in tributyltin (TBT) resistance of Aeromonas molluscorum Av27
Cruz, A; Micaelo, N; Felix, V; Song, JY; Kitamura, SI; Suzuki, S; Mendo, S
2013, JOURNAL OF GENERAL AND APPLIED MICROBIOLOGY, 59, 1, 39-47.