一个隐含的解决模型,用于在非水溶液中结合自由能量的估计

David Elsing1, Wolfgang Wenzel1, Mariana Kozlowska1

  • 1Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.

概括

这项研究介绍了的高效隐性溶解模型,使有机分子的结合自由能量能够更快地计算. 这种方法有助于预测连接体相互作用和分析物对齐,克服了明确溶剂模拟的局限性.

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