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. 2009 May 28;9:38. doi: 10.1186/1472-6807-9-38

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Copyright © 2009 Trodler et al; licensee BioMed Central Ltd.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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 C_α138 and C_α250. (B) The frequency of the distance between atoms C_α138 and C_α250 in the reversed movement of the lid in water was analyzed. Frequently occurring distances are 6, 10, 14, and 16.5 Å.