Project Leader: Walter Rocchia, PhD
A myriad of phenomena at the atomic and molecular levels are electrostatic in nature; however a reliable and accurate quantitative description of such phenomena is extremely difficult, due to theoretical and computational reasons. The goal of this project is to realize an enabling tool kit to investigate the electrostatic potential in systems of size ranging from the nanoscale to the microscale, with particular attention to those of biomedical interest (e.g proteins, small chemicals, nucleic acids, lipid membranes, etc.). This project is partially supported by a 5-year grant from the US National Institutes of Health. Among the first results, a comparative study [S. Decherchi et al., Between Algorithm and Model: Different Molecular Surface Definitions for the Poisson-Boltzmann Based Electrostatic Characterization of Biomolecules in Solution, Commun. Comput. Phys., 13 (1), 61-89, 2013] on the different molecular surface definitions led to the development of a software suite that stands as one of the most flexible and high performance surface builders freely available to the scientific community. Details and performance of this tool, named NanoShaper, are described in the paper A general and Robust Ray-Casting-Based Algorithm for Triangulating Surfaces at the Nanoscale, published recently on PLoS ONE. More details of the project can be found on the dedicated website, where our activity in the field of Computational Electrostatics and Molecular Surfaces is described.
NEWS The Computational Electrostatics for Biological Applications (CEBA'13) meeting will be held in IIT on July 1-3, 2013!