On Tue, Oct 4, 2011 at 3:33 PM, Scott Le Grand <varelse2005.gmail.com>wrote:
> As someone who wrote a *really* fast SASA approximation 18 years ago
> (basically Shrake and Rupley on steroids), here's my two cents.
>
> The Still et al. approximation at the heart of GBSA has a correlation
> coefficient of ~0.3 with the actual SASA. On the bright side, this
> approximation has a derivative.
>
How bad would it be to use a non-analytical SASA approximation and just do
numerical gradients?
It would require doing a bunch of SASA calcs, but if it's fast enough it
seems like it'd be fine (although it would slow the MD down a bit).
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Oct 04 2011 - 13:00:05 PDT
