CS-NPSA
 A Program Package to Analyze the Non Polar Surface Area
Texas Tech University

  

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NPSA Program

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Visualization 

  • "out.polviz.cosmo" file for TmoleX producing images of polar and non polar surface area (Figure a)

  • "out.cosmo.spt" script for Jmol producing images of polar atoms, internal atoms and NPSA contributing atoms (Figure b)

Figure:  Dextran linear glycan, Glc12, in the gg conformation optimized using the PBE-D3/SV method in  COSMO/acetonitrile environment. 
a)  nonpolar (green) and polar (blue) surfaces, and b) polar atoms in red, nonpolar atoms contributing to the NPSA in blue, and buried atoms that do not contribute to solvent accessible surface in yellow. 
 

The visualization of the COSMO polarization charge density and CS-NPSA has been performed by means of cosmoview part of TmoleX

https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/solvation-chemistry/turbomoler/

and

visualization of 3D molecular structures using Jmol: an open-source Java viewer for chemical structure in 3D, http://jmol.sourceforge.net/.