[gmx-users] SASA query

R.S.K.Vijayan biovijayan at gmail.com
Tue Nov 22 18:04:17 CET 2011

Hi Gromacs Users

I have a query regarding g_sas which i intend  to use for my MM/PBSA

i am planing to use g_sas for calculating the SASA using a probe radius of
0.14 nm is this okay ????? o
∆Gsolv,np = 0.00542*SASA + 0.92 is this master equation right
third and important
(1) first i calculate for PTN+water and get the SASA for protein
(2 )   i calculate  for LIgand +water and get the SAS for Ligand
(3) I calculate Ptn+ligand+water and choose PTN+LIgand and get the SASA
for  P+ L right ???
(4) and the final SASA as

*(Delta SASA)=SASA(protein)+SASA(ligand)-SASA(protein+ligand)**

is this the right procedure.

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