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CleveTheoComp LLC is committed to the advancement of science and technology.
One of the ways we do this is by making our tools and methodologies available and sharing our research findings with the scientific community.


Wave Function Analysis - Surface Analysis Suite (WFA-SAS)

WFA-SAS is a suite of programs to visualize electrostatic potential and average local ionization on molecular surfaces. it aslo includes capabilities for the quantities on molecular surfaces.

The WFA-SAS code has recently being developed by Dr. Felipe Bulat, modeled after an in-house program called Hardsurf written by Dr. Per Sjoberg and Dr. Tore Brinck when they were graduate students in Professor Politzer's group at the University of New Orleans in the early 1990's. Dr. Bulat's code is called the Wave Function Analysis - Surface Analysis Suite (WFA-SAS); it is discussed in Bulat et al, J. Mol. Model. 16, 1679 (2010) and can be obtained at no cost from Dr. Jane Murray by contacting her at jsmurray@clevetheocomp.org. WFA-SAS allows to visualize the electrostatic potential and the average local ionization on molecular surfaces of one's choice, and like its predecessor Hardsurf, it provides a quantitative analysis of these molecular surface properties. The quantities include the local surface maxima and minima of each property, average values, average deviations and variances. These quantities have a variety of uses, as discussed in recent publications. We work actively with Dr. Bulat, providing ideas for additions to his code that will enhance our predictive and analytical capabilities. To see a screen shot of WFA_SAS click here