Dewetting transitions in protein cavities.
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ABSTRACT:
SUBMITTER: Young T
PROVIDER: S-EPMC2861827 | biostudies-literature | 2010 Jun
REPOSITORIES: biostudies-literature
Publications
Dewetting transitions in protein cavities.
Young Tom T Hua Lan L Huang Xuhui X Abel Robert R Friesner Richard R Berne B J BJ
Proteins 20100601 8
In a previous analysis of the solvation of protein active sites, a drying transition was observed in the narrow hydrophobic binding cavity of Cox-2. With the use of a crude metric that often seems able to discriminate those protein cavities that dry from those that do not, we made an extensive search of the PDB, and identified five other proteins that, in molecular dynamics simulations, undergo drying transitions in their active sites. Because such cavities need not desolvate before binding hydr ...[more]
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