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Figure 10 | BMC Structural Biology

Figure 10

From: Modeling of solvent-dependent conformational transitions in Burkholderia cepacia lipase

Figure 10

Reverses simulations in toluene. (A) After simulation of open BCL the lid opening of BCL in toluene was reversed in simulations of 6 ns in water, represented as a function of time. The open crystal structure (magenta) and several conformations from the previous lid opening (red, green, blue) in the simulation of closed BCL in toluene (black) were closing again after changing the solvent to water. The lid closing of BCL was measured by the distance between atoms Cα 138 and Cα 250. (B) The frequency of the distance between atoms Cα 138 and Cα 250 in the reversed movement of the lid in water was analyzed. Frequently occurring distances are 6, 10, 14, and 16.5 Å.

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