Fig. 3: Displacement charge.
From: Dynamics of activation in the voltage-sensing domain of Ciona intestinalis phosphatase Ci-VSP
a PMF computed from DGA along Qd. The free-energy profiles at nonzero voltages were obtained by adding QdV to the profile obtained under 0 mV (note that differences in free energies between states depend only on their relative rather than absolute Qd values). The down and up states correspond to Qd values of − 4.2 ± 0.2 e and − 3.3 ± 0.2 e, respectively. b Time correlation function \({C}_{{Q}_{{{{{{{{\rm{d}}}}}}}}}}(\tau )=\langle {Q}_{{{{{{{{\rm{d}}}}}}}}}(0){Q}_{{{{{{{{\rm{d}}}}}}}}}(\tau )\rangle /\langle {Q}_{{{{{{{{\rm{d}}}}}}}}}(0){Q}_{{{{{{{{\rm{d}}}}}}}}}(0)\rangle\) of the displacement charge. Green circles were computed from short trajectories by reweighting to equilibrium. Solid line represents a biexponential fit with time constants of 59 μs and 0.04 μs. c PMF projected onto q+ and Qd and along each individual coordinate (above and right). Contours on the two-dimensional PMF are drawn every 1 kcal/mol. Source data are provided as a Source Data file.
