Dear Sir/Madam,
I did a MM-GBSA calculation for a short polymer, however, I found the following results very strange that GB is a positive value. I am trying to interpret the result as the polymer is hydrophobic (as indicated by the large negative VDW value) in nature, so it is not soluble in water. Thus, a positive (unfavor) solvation energy (GB) is obtained. Could anyone cold like comment on this if I have interpret that data correctly or I must have done something wrong in the calculation?
Best regards and many thanks,
Cat.
ELE
-6.3
VDW
-46.48
INT
-0.01
GAS
-52.8
GBSUR
-2.89
GB
24.89
GBSOL
22
GBELE
18.59
GBTOT
-30.79
TSTRA
-12.92
TSROT
-10.76
TSVIB
5.83
TSTOT
-17.85
Thus,
VDW+GBSUR
-49.37
ELE+GB
18.59
GBTOT-TSTOT
-12.94
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Received on Sun Jun 15 2008 - 06:07:45 PDT
