Table 2 Oxygen affinity, selected geometrical parameters and charges for HE7G and and HF8G + Im mutants in α y β subunits, for the T and R states.

From: Tertiary and quaternary structural basis of oxygen affinity in human hemoglobin as revealed by multiscale simulations

 

αT

αR

βT

βR

ΔEwt/kcal mol−1

−23.1

−30.2

−21.7

−30.7

ΔΔEHE7G/kcal mol−1

−0.1

−0.2

0.9

2.5

ΔΔEHF8G+Im/kcal mol−1

−4.3

2.8

3.9

4.7

dFe-Im (HF8G)/A

2.12

2.12

2.08

2.09

qO2 (HF8G)/e−

−0.317

−0.274

−0.328

−0.288

qO2 (HE7G)/e−

−0.274

−0.222

−0.262

−0.252

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