On Sat, May 15, 2021, German P. Barletta wrote:
>That's up to the algorithm. Lee & Richards algorithms can be made to slice
>each atom instead of the whole protein, thus getting the SAS of each atom.
>Shrake & Rupley's algorithm represents the surface of each sphere (atom) as
>a set of points so it can also get the SAS of each atom.
I agree that there is no inherent problem in dividing the SAS up into atomic
contributions. It's SES that is not decomposable in any simple way.
This leaves aside the question of how useful it is to know the per-atom
contribution to SAS.
....dac
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Received on Sat May 15 2021 - 13:30:02 PDT
