Joint Center for Research in Sustainable Chemistry (Centro Conjunto de Investigación en Química Sustentable, CCIQS). Toluca, Estado de México, México.
Calixarenes as molecular recognition agents
Calixarenes constitute a remarkable family of macrocyclic cavitands due to their functionalization possibilities and the array of sizes to which they can be synthesized. With a rather straightforward synthesis, calixarenes have drawn a lot of attention as molecular recognition agents. In our lab we calculate the different electronic interactions with various substrates so we can ultimately design a calixarene with tailor-made properties for molecular sensors, drug carriers and metal extraction agents.
Research on the Fenna-Matthews-Olsen complex in Green Sulfur Bacteria serves as a suitable model for the atomistic investigation about the first steps of energy transfer during Photosynthesis. The FMO acts as a molecular wire that transfers the energy from the pigment's excited states to the first reaction center in photosystem 2; recently, it has been discovered that the process by which this occurs is through coupled quantum coherence. Understanding of the photosynthesis process will allow us to eventually harvest sunlight more efficiently.
With the inclusion of d5SICS and dNaM into a modified strand of DNA in live E. coli bacteria, the realm of synthetic biology is faced with the challenge of getting new letters into the genetic alphabet that can lead to new ways we control gene expression. We use quantum mechanical calculations together with state-of-the-art molecular dynamics simulations to search the best candidates to join and interact with the ATCG group.
Sigma Holes in p-block atoms. Bonding properties & origins
Sigma holes are an anisotropy in the electrostatic potential of p-block atoms in which a region--opposite to a sigma bond--of positive potential, which can lead to typically negative atoms to behave as positive. This leads to the formation of halogen bonds and other kinds of secondary bonds (pnictogen, chalcogen, and aerogen bonds), but the nature of their electronic structure origins are still not clear.