Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model.
Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model.
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DOI：
10.1063/1.3458798
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发表时间：
2010-07
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通讯作者：
David S. Palmer;V. Sergiievskyi;F. Jensen;M. Fedorov
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文献类型：
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作者：
David S. Palmer;V. Sergiievskyi;F. Jensen;M. Fedorov
我们报告的结果测试的参考相互作用网站模型（RISM）的药物分子的水合自由能的估计。通过对不同RISM自由能表达式的测试，结合不同量子力学和经验力场方法的结构优化和原子部分电荷计算，选择了最优模型。对于选自SAMPL 1盲激发组的31个分子的测试组，最终模型给出了标准偏差为2.6 kcal/mol的系统误差[J. P.古特里，物理化学杂志B 113，4501（2009）]。在参数化该模型以包括排除体积和分子中不同类型的原子数的项之后，19个分子的测试集的均方根误差小于1.2 kcal/mol。
We report on the results of testing the reference interaction site model (RISM) for the estimation of the hydration free energy of druglike molecules. The optimum model was selected after testing of different RISM free energy expressions combined with different quantum mechanics and empirical force-field methods of structure optimization and atomic partial charge calculation. The final model gave a systematic error with a standard deviation of 2.6 kcal/mol for a test set of 31 molecules selected from the SAMPL1 blind challenge set [J. P. Guthrie, J. Phys. Chem. B 113, 4501 (2009)]. After parametrization of this model to include terms for the excluded volume and the number of atoms of different types in the molecule, the root mean squared error for a test set of 19 molecules was less than 1.2 kcal/mol.