Anion recognition throught hydrogen and halogen bonds.

Anion transmembrane transport resorting to small synthetic drug-like molecules. These molecules are developed to become potential channel replacement therapies in channelopathies such as Cystic Fibrosis.

What we do: DFT and TD-DFT calculations of the electronic properties of thiacrown ruthenium complexes. Investigation of the molecular recognition mechanisms between G-DNA and ruthenium complexes by molecular dynamics simulation methods.
Funded by: Treaty of Windsor Anglo-Portuguese Joint Research Programme 2009-2010 "Self-assembled Redox and Photochemically Active Metallomacrocycles as Molecular Devices"

What we do : Molecular design assisted by computational tools of synthetic receptors for enantiomeric resolution of pharmaceutical drugs and anion membrane transporters.
Funded by: FCT research project PPTDC/QUI-QUI/101022/2008 "Development of azacalix(hetero)arene transporters for mediated anionic flux across membranes: a novel approach for studying ionic passive diffusion & FCT research Project PTDC/QUI/68582/2006 "Molecular design of novel aza-bridged calixarene receptors for medicinal chemistry encapsulation of lanthanide ions and chiral resolution of drugs".

What we do: Evaluation of tetrapyrrole Binding properties of the Heme-Binding Proteins by computational simulation methods.
Funded by: FCT research Project PTDC/QUI/64203/2006 "Structural and functional studies of the SOUL/HBP family of heme-binding proteins".

What we do: Structural characterisation of supramolecular chemistry architectures derived from the assembly of cationic cobalt amine complexes and anionic entities.

What we do: Molecular dynamics simulations of two natural isoforms of Candida albicans seryl-tRNA synthetases (SerRS_Ser197 and SerRS_Leu197), to understand this effects in CUG ambiguity.

What we do: Molecular dynamics simulation of transmembrane anion transport by synthetic receptors.

What we do: Molecular dynamics simulation of transmembrane anion transport by synthetic receptors.