Dear all,
I want to compute relative del G binding of transformations of a
protein-heme-CO system to protein-heme-O2 using TIMD. I am using different
charge sets for both (heme-CO and heme-O2) though protein backbone charges
are fixed. Please suggest, can i consider my lig1 (=heme-CO) and lig2
(=heme-O2) with approximately 70-80 atoms?
and Can study the 2 processes as
Vo: heme-CO -> heme -O2
V1: protein-heme-CO -> protein-heme-O2
many thanks
regards
Smriti Sharma
Research Scholar
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Received on Mon Mar 06 2017 - 02:30:02 PST
