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Updated: May 31, 2026

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准确预测非极性溶解的自由能量需要明确考虑结合场所的水化

Samuel Genheden1, Paulius Mikulskis, LiHong Hu

  • 1Department of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden.

Journal of the American Chemical Society
|July 7, 2011
PubMed
概括

连续溶解方法难以准确预测非极性溶解对蛋白质-联体结合的自由能量,特别是在暴露于溶剂的地点. 对于可靠的结合亲和度计算,需要改进.

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