Blind prediction test of free energies of hydration with COSMO-RS
Blind prediction test of free energies of hydration with COSMO-RS
复制标题
DOI：
10.1007/s10822-010-9354-4
复制
发表时间：
2010-04-01
影响因子：
3.5
通讯作者：
Diedenhofen, Michael
中科院分区：
文献类型：
--
作者：
Klamt, Andreas;Diedenhofen, Michael
COSMO-RS方法是量子化学介电连续溶剂化模型COSMO与表面相互作用的统计热力学处理COSMO-RS的结合，已被用于直接、盲目地预测样品中的水化自由能。直接应用最新版本的COSMOtherm实现，结合严格的构象采样，对盲预测数据集的23种化合物的预测精度为1.56千卡/摩尔(RMSE)。由于推导实验数据所涉及的外推和假设的不确定性，预测数据的精度可以被认为是在实验数据的噪声水平内。
The COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with COSMO-RS, a statistical thermodynamics treatment of surface interactions, simulations, has been used for the direct, blind prediction of free energies of hydration within the SAMPL challenge. Straight application of the latest version of the COSMOtherm implementation in combination with a rigorous conformational sampling yielded a predictive accuracy of 1.56 kcal/mol (RMSE) for the 23 compounds of the blind prediction dataset. Due to the uncertainties of the extrapolations and assumptions involved in the derivation of the experimental data, the accuracy of the predicted data may be considered to be within the noise level of the experimental data.