We are broadly interested in characterizing the relationship among the structure, dynamics and function of viral replication systems and their macromolecular assemblies. Our studies are aimed at revealing new enzymatic functions that: (a) play a key role in viral genome replication, capping and proofreading; (b) potentially provide evolutionary advantage to pathogenic viruses with pandemic potentials (e.g., ZIKA virus, influenza virus, SARS-CoV-2, etc.).

Systems of interest include viral polymerases, replication, transcription & repair complexes, etc.

Ion Channels. We are broadly interested in: (a) understanding ion channels modulation by neurotoxins, lipids and small molecule ligands; (b) elucidating how ligand binding is coupled to the gating mechanism; (c) designing small molecules that fine tune ion channels’ activity. 

Proton Channels. We are broadly interested in: (a) characterizing the role played by amino acids facing the transmembrane pore lumen of channels in proton conduction; (b) elucidating the role played in proton conduction by water molecules confined in the channel pore; (c) incorporating water dynamics into the rational design of hydrophobic scaffolds as pore blockers.

Channels of interest include TRPM3 and TRPM8, Hv1, TRPMLs, etc.

We use approaches at the crossroads of computational biology, chemistry and biophysics to investigate protein targets involved in human disease, including cancer, pain & inflammation, channelopathies, and viral diseases. Our studies are aimed at revealing, at the fundamental level, how these proteins are involved in disease pathways. We then use this information to guide the design of chemical probes and potential drugs with pharmacological properties. 

Target of interest include TRPM8 channel, viral EBNA1, human Hv1, ZIKV polymerase, etc. 

We develop/use new computational approaches that push the boundaries of the current methods and combine atomistic simulation with machine-learning/cheminformatics and computer-aided drug design (CADD). 

Representative approaches include fragment-based screening, hydrophobic scaffold replacement, the use of water fluctuations as a tool for drug design, flooding MD simulation, etc. (see publication page for details).