Table 3 Relative conformational free energy changes \(\Delta \Delta G = \Delta G_{{TIES}}^{{act}} - \Delta G_{{TIES}}^{{inact}}\) between the active and inactive states upon a mutation.

From: The effect of protein mutations on drug binding suggests ensuing personalised drug selection

Mutation

Active

Inactive

ΔΔG

ΔGTIES

ΔGFS*

ΔGTIES

ΔGFS*

L384V

2.7 ± 0.3

–

1.1 ± 0.4

–

1.6 ± 0.4

L387R

− 29.6 ± 0.4

54.6

− 37.8 ± 0.4

57.0

5.8 ± 0.5

K529N

30.8 ± 0.2

− 52.5

32.4 ± 0.7

− 55.3

1.2 ± 0.7

R548P

60.0 ± 0.7

− 52.5

56.3 ± 0.5

− 56.9

8.2 ± 0.8

  1. ΔΔG > 0 means that the free energy change in the active state is larger than that in the inactive state (Fig. 2). All energy values are in kcal/mol.
  2. *Finite size correction, related to the size of simulation box; the error associated is negligible.
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