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
Amphoteric chalcogen-bonding and halogen-bonding rotaxanes for anion or cation recognition
Tse, YC; Docker, A; Marques, I; Félix, V; Beer, PD
2025, NATURE CHEMISTRY, 17, 3.
Trapping Anions within Stacks of Tetra-Urea Macrocycles
Li, JH; Catal, O; Marques, I; Mcnaughton, DA; Maklad, RM; Ryder, WG; Hill, MJS; Seddon, A; Lewis, W; Adams, DJ; Félix, V; Wu, X; Gale, PA
2025, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 147, 4, 3392-3401.
A halogen bonding BODIPY-appended aza-crown ether for selective optical sensing of inorganic and organic ion-pair species
Wilmore, JT; Taylor, AJ; Marques, I; Felix, V; Beer, PD
2025, CHEMICAL SCIENCE, 16, 41, 19271-19279.
Self-Supporting Hyaluronic Acid-Functionalized G-Quadruplex-Based Perfusable Multicomponent Hydrogels Embedded in Photo-Cross-Linkable Matrices for Bioapplications
Sousa, V; Amaral, AR; Castanheira, EJ; Marques, I; Rodrigues, JMM; Félix, V; Borges, J; Mano, JF
2023, BIOMACROMOLECULES, 24, 7, 3380-3396.
Fullerene-Functionalized Halogen-Bonding Heteroditopic Hosts for Ion-Pair Recognition
Bak, KM; Marques, I; Kuhn, H; Christensen, KE; Félix, V; Beer, PD
2023, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145, 50, 27367-27379.
Being Positive is Not Everything - Experimental and Computational Studies on the Selectivity of a Self-Assembled, Multiple Redox-State Receptor that Binds Anions with up to Picomolar Affinities
Zubi, A; Alnafisah, HA; Turega, S; Marques, I; Gomes, JRB; Thomas, JA; Felix, V
2022, CHEMISTRY-A EUROPEAN JOURNAL, 28, 5.
Binding and Transport Properties of a Benzo[b]thiophene-Based Mono-(thio)urea Library
Moiteiro, C; Marques, I; Ryder, WG; Cachatra, V; Carvalho, S; Chen, LJ; Goodfellow, BJ; Gale, PA; Felix, V
2022, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2022, 3.
Selective Potassium Chloride Recognition, Sensing, Extraction, and Transport Using a Chalcogen-Bonding Heteroditopic Receptor
Docker, A; Marques, I; Kuhn, H; Zhang, ZY; Felix, V; Beer, PD
2022, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144, 32, 14778-14789.
Hydrazones in anion transporters: the detrimental effect of a second binding site
Martinez-Crespo, L; Halgreen, L; Soares, M; Marques, I; Felix, V; Valkenier, H
2021, ORGANIC & BIOMOLECULAR CHEMISTRY, 19, 38, 8324-8337.
ISBN:
1477-0539
Hydrosulfide (HS-) Recognition and Sensing in Water by Halogen Bonding Hosts
Mitchell, EJ; Beecroft, AJ; Martin, J; Thompson, S; Marques, I; Felix, V; Beer, PD
2021, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60, 45, 24048-24053.
ISBN:
1521-3773