采样长时间尺度蛋白质运动:OSRW模拟活性位点循环在formyl-CoA:oxalate CoA转移酶中的 conformational自由能量

Sangbae Lee1, Mengen Chen, Wei Yang

  • 1Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA.

概括

坐标空间随机步行 (OSRW) 模拟显示,formyl-CoA:oxalate CoA转移酶 (FRC) 中的循环构造在能量上是相似的. 突变性研究表明,OSRW可以预测改变的循环动态和减少的酶效率.

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