Cα displacement in open/closed conformations.

<p>Cα displacement in open/closed conformations.</p

Structure snapshots of normal mode analysis.

<p>Superimposed snapshots of the structure extracted from normal mode analysis. Alpha 5 and alpha 10 helices are colored.</p

Distance fluctuation map of CALB.

<p>Distance fluctuation map of CALB for Cα at mode 1. Flexible blocks are colored for increase (blue) and decrease (red) of distance fluctuations.</p

Superposition of MD and NMA results.

<p>Superposition of structures resulted from MD and NMA. Alpha 5 and 10 helices are highlighted. Closed and open conformations extracted from MD trajectories are represented by red and green.</p

Ribbon representations of CALB.

<p>Ribbon representations of CALB with open (blue) and closed (red) conformations (A). Snapshots from different views (B and C).</p

Distances between lid α5 and α10 during 30 ns.

<p>Inter helical distance between C_α atoms of α5 and α10 in CALB at 5°C (blue line), 35°C (red line) and 50°C (green line) as a function of time (ps).</p

Mean square displacement of Cα.

<p>Mean square displacement of Cα calculated by normal mode analysis for mode 7 (blue) and 11 (red).</p

RMSF of Cα for modes 1–5 at different temperatures.

<p>RMSF of Cα for modes 1–5 at 5°C (8A), 35°C (8B) and 50°C (8C): Total RMSF (blue), mode 1 (red), mode 2 (green), mode 3 (purple), mode 4 (light blue), mode 5 (orange).</p

Radius of gyration of CALB at different temperatures.

<p>R_gyr of CALB at 5°C (blue line), 35°C (red line) and 50°C (green line) with average values of 18.188, 18.22 and 18.251 respectively.</p

Distances between lid α5 and α10 at different sets of simulations.

<p>Inter helical distance of three different simulations of CALB at 5°C for 30 ns. First experiment (blue), second experiment (red) and third experiment (green) (A). Helical distance of long–term simulation of CALB at 5°C (blue), 35°C (red) and 50°C (green) for 60 ns. The structure closed and re-opened at 23 and 31 ns of simulation sequentially at 5°C (B).</p