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. Author manuscript; available in PMC: 2021 Feb 22.
Published in final edited form as: J Chem Inf Model. 2019 Nov 27;60(2):821–832. doi: 10.1021/acs.jcim.9b00782

Table 2.

Summary of TI Calculations

name initial structure (λ = 0) final structure (λ = 1)
ΔG0P 0P-ERK2-ATP with MgI ion and MgII ion 0P-ERK2-ATP with MgII ion
ΔG2P 2P-ERK2-ATP with MgI ion and MgII ion 2P-ERK2-ATP with MgII ion