Escalante Diego E, Aksan Alptekin
Department of Mechanical Engineering, University of Minnesota, Minneapolis, MN 55455, United States.
BioTechnology Institute, University of Minnesota, St. Paul, MN 55108, United States.
Comput Struct Biotechnol J. 2019 Jun 11;17:757-760. doi: 10.1016/j.csbj.2019.06.001. eCollection 2019.
Buried active sites of enzymes are connected to the bulk solvent through a network of hydrophobic channels. We developed a discretized model that can accurately predict ligand transport along hydrophobic channels up to six orders of magnitude faster than any other existing method. The non-dimensional nature of the model makes it applicable to hydrophobic channel/ligand combination.
酶的埋藏活性位点通过疏水通道网络与主体溶剂相连。我们开发了一种离散模型，该模型能够比任何其他现有方法快六个数量级准确预测配体沿疏水通道的传输。该模型的无量纲性质使其适用于疏水通道/配体组合。
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