Hi, Amber folks,
My question is about understanding the numerical values obtained from
various residue TI simulations.
Would people in the TI field say that changes < 1 kcal/mol are considered
significant differences?
I have two mutation TI cycles. Each cycle involves 3 residues.
I have experimental data showing that non-covalent binding affinity with
various mutations, and the simulation results align well with the exp
trend.
the exp trend is A>B>C>D, (more favorable >> less favorable)
and my simulation trend is A>B>D and A>C>D, A to D is 1.2 kcal/mol, D to B
is -0.4 kcal/mol, and B to A is -0.8 kcal/mol
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Received on Wed May 07 2025 - 20:00:08 PDT
