Hi all,
I am newer at performing this type of calculation and maybe it is a basic
issue.
I am running discrete thermodynamic integration (DTI) calculation for
cytosine methylation. The forward (TIMASK1= cytosine ring;
TIMASK2=methylated cytosine ring) and backward (TIMASK1=methylated cytosine
ring; TIMASK2= cytosine ring) give very similarly DH/Dlambda vs windows
curves. The states 0 for forward and backward are close, as well as other
states. However, DeltaG seems to be correctly reproduced, DeltaG_forward ~
- DeltaG_backward.
My question is if it is type s right the curves are similar.
Thanks in advance.
--
Dr. Gabriel E. Jara
LNBio/CNPEM
Campinas, SP, Brazil
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Received on Wed Feb 17 2021 - 06:00:03 PST
