The SAMPL3 blind prediction challenge: transfer energy overview
The SAMPL3 blind prediction challenge: transfer energy overview
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DOI：
10.1007/s10822-012-9568-8
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发表时间：
2012-05-01
影响因子：
3.5
通讯作者：
Guthrie, J. Peter
中科院分区：
文献类型：
--
作者：
Geballe, Matthew T.;Guthrie, J. Peter
预测小分子的溶剂化自由能或其转移能是计算水环境中分子间相互作用的沿着步骤。一组这些转移能量收集从文献中的一系列氯化分子与不同数量的氯的基础上乙烷，联苯，和二苯并二恶英。然后提供这组集中的分子作为盲法挑战，以评估当前计算溶剂化方法准确模拟水和日益氯化的化合物之间相互作用的能力。这是SAMPL 3挑战的一部分，代表了涉及转移能量的第四次迭代盲预测挑战。这项工作的结果表明，该领域在一般情况下难以预测的转移能量更高度氯化的化合物，和方法似乎是错误的在同一方向。
Prediction of the free energy of solvation of a small molecule, or its transfer energy, is a necessary step along the path towards calculating the interactions between molecules that occur in an aqueous environment. A set of these transfer energies were gathered from the literature for series of chlorinated molecules with varying numbers of chlorines based on ethane, biphenyl, and dibenzo-p-dioxin. This focused set of molecules were then provided as a blinded challenge to assess the ability of current computational solvation methods to accurately model the interactions between water and increasingly chlorinated compounds. This was presented as part of the SAMPL3 challenge, which represented the fourth iterative blind prediction challenge involving transfer energies. The results of this exercise demonstrate that the field in general has difficulty predicting the transfer energies of more highly chlorinated compounds, and that methods seem to be erring in the same direction.