Gascon Lab Research Group at UCONN

QM/MM Treatment of Protein Active Sites

Electronic structure calculations are necessary to properly describe protein chromophores and bound ligands

Vision Proteins

Molecular detail of the photo-isomerization mechanism in the first vision event in rhodopsins

Gold Nanoclusters

Computational modeling and characterization of monolayer protected gold clusters

Polarization Effects in Protein Electrostatics

QM/MM methods aid the calculation of Stark shifts in the active site of proteins

Welcome

We are interested in understanding structural and dynamical properties of biomolecules, in the context of proteins and biomaterials. For that, we use a variety of tools mainly based on a Quantum Mechanical description.

Spotlight Publication

QM/MM Prediction of the Stark Shift in the Active Site of a Protein

Daniel J. Sandberg, Alexandra Rudnitskaya, and Jose A. Gascon
J. Chem. Theor. Comput. 2012 8:2817–2823

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Spotlight Publication

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