[gmx-users] Percentage of potential SASA of ligands in Gromacs??

[Dallas Warren]

SASA(exposed component) = SASA(system) - SASA(system minus component) +
SASA(component)

See https://twitter.com/dr_dbw/status/1121554245688250369 for a diagram.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Thu, 25 Apr 2019 at 04:42, Vikram Dalal <vikram.dalal.37 at gmail.com>
wrote:

> Dear All,
>
>
> How to determine the SASA of different ligands in absolute values and
> percentage of their potential SASA in solution to estimate how buried they
> are in GROMACS.
> Thank you in advance.
>
>
>
>
>
>
>
> Thanks & Regards,
>
>
>
>
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>
>
>
>
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