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针对蛋白质模拟的一般神经网络力场:完善蛋白质中的分子内相互作用

Pan Zhang1, Weitao Yang1

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.

The Journal of chemical physics
|July 11, 2023
PubMed
概括

神经网络力场 (CHARMM-NN) 为蛋白质模拟提供准确的QM级能量近似值. 虽然对于结合相互作用是成功的,但对于蛋白质-水和碎片间相互作用需要进一步改进.

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