Software for Electrostatic Modeling of Biomolecules and Objects
A myriad of phenomena at both the atomic and the molecular levels are electrostatic in nature; however a reliable and accurate quantitative description of most of them is hardly achievable due to both theoretical and computational reasons. The DelPhi code is a Poisson-Boltzmann solver developed at the Columbia University in the late Eighties with the specific aim of calculating the electrostatic free energy of biomolecular systems, modeled according to the continuum medium approach. Since then, DelPhi has become widely used in the scientific community, mainly to estimate the interaction energy and the effects of ionic strength. More recently, the DelPhi code was endowed with new functionalities, increasing the systems that can be modeled and the details that can be accounted for. In August 2010, the National Institute of Health awarded a five years grant to Prof. Emil Alexov at Clemson University (USA) and Dr. Walter Rocchia at the Italian Institute of Technology (ITA) with the specific goal to restructure it according to the most advanced physical models and algorithmic/computational techniques. Summarizing, the DelPhi development project is currently pointing towards a state of the art electrostatic solver capable of describing not only biomolecular systems in solution (e.g protein, small chemical compounds, nucleic acids, lipid membranes, etc…) but also inorganic systems (e.g nanocristals, nanoparticles) and mixed interfaces (e.g. electrode interfaces).
Total Project budget $2.169.758,00
Duration 10/08/2010-31/07/2015
For further information please contact
Walter Rocchia (D3 Department)
