科研之友
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摘要
We studied the effect of water molecules correlated with a hydrophobic environment by analyzing a hydrogen-bonded water network using molecular dynamics simulations to explain kinase selectivity within two example systems, a variant of Gleevec and a series of substituted JNK ligands. We carried out the analysis of the five-membered ring (R5) structure for water molecules, which is a dominant structure in aqueous solutions containing hydrophobic solutes due to hydrophobic effects. The patterns of water network using the R5 structure are well mapped to the selective activity profile for the kinase inhibitors.
- 出版日期2014-3
