[Chimera-users] robust molecular surface calculation

Francois Berenger berenger at riken.jp
Tue Feb 19 18:10:25 PST 2013


Hello,

Is there any plan to plug some alternative molecular surface calculation
algorithm into chimera?

I have seen some interesting articles about isosurface and gaussian
density functions:

"Yu, Z., Jacobson, M. P. and Friesner, R. A. (2006), What role do 
surfaces play in GB models? A new-generation of surface-generalized born 
model based on a novel gaussian surface for biomolecules. J. Comput. 
Chem., 27: 72–89. doi: 10.1002/jcc.20307"

"What role do surfaces play in GB models? A new-generation of 
surface-generalized born model based on a novel gaussian surface for 
biomolecules
DOI: 10.1002/jcc.20307"
http://onlinelibrary.wiley.com/doi/10.1002/jcc.20307/abstract

The algorithm looks simple, robust and even parallelizable.
I kind of guess that's the algorithm used in MOE when I look
at their triangulation.

Regards,
Francois.


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