Welcome to Electrostatics Zone! Here we collect the work done on molecular electrostatics at the IIT/D3 Computational Chemistry Group, in Genoa, Italy. In this site you can read about our research, publications and developed software, which you are welcome to download and try. To download some of our software you will need a very light registration, so as that we can keep you updated when a new release comes out.
Electrostatics plays a very important role in Biochemistry. A few examples are: the estimation of the solvation free energy of a bio-molecular system, protein-ligand, protein-protein and protein-DNA interaction, pKa, protein structure. Implicit solvent modeling is a possible strategy for describing these phenomena. This approach can be justified in the context of classical continuum electrostatics and by a mean field approximation of the effects of the ionic solution consistent with the rules of statistical mechanics. Despite a certain degree of approximation, implicit methods are still of wide interest because of their algorithmic efficiency, due to the reduced number of degrees of freedom, and a relatively good compromise between model accuracy and efficiency. Among them, the Poisson-Boltzmann equation (PBE) approach is able to best capture the effects of the complex shapes arising at the nanoscale.
We are part of the development team of DelPhi, a well known, Poisson-Boltzmann equation solver. Our research mainly focuses on geometrical and biophysical aspects of the molecular surface as well as algorithm and model improvements of the PBE numerical solution. We are also interested in a more general application of the PBE to systems at the nano/mesoscale. Our activity is concerted with Prof. E. Alexov lab at Clemson University and is partially funded by NIGMS, NIH through grant contract, 1R01GM093937-01