Surface Area and Volume Tools for PDB files, written in easy to read Python

26 May 2014 // protein

My Python calculator for the accessible surface-area of PDBs has been rewritten as PDBASA, as part of the PDBREMIX package. It works quite well with PYPY.

PDBASA uses the Shrake-Rupley algorithm, for an explanation see "Calculating the Solvent Accessible Surface-Area."

There is also a volume calculator PDBVOL in the package that uses a grid-based approach.