Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane
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DOI：
10.1021/acs.jctc.8b00768
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发表时间：
2018-11-01
影响因子：
5.5
通讯作者：
Mark, Alan E.
中科院分区：
文献类型：
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作者：
Stroet, Martin;Caron, Bertrand;Mark, Alan E.
本文介绍了利用ATB3.0生成的原子相互作用参数来预测实验水化自由焓（δ G（水））和极性溶剂己烷（δ G（己烷））的溶剂化自由焓的能力。对于685个分子的验证集，使用ATB3.0计算的AGwat值与实验值之间的平均无符号误差（AUE）为3.8 Kj.mol（-1）。最佳拟合线的斜率为1.00，截距为-1.0 kJ。mol(-1) R-2 0.90。对于用于验证OPLS3的更有限的239个分子集(J. Chem.；理论计算，2016,12,281-296,DOI: 10.1021/acs.jctc。5b00864)使用ATB3.0的AUE仅为2.7 kJ。mol(-1) R-2 0.93。提出了进一步改进ATB参数的路线图，并讨论了根据现有实验数据验证力场的挑战。
The ability of atomic interaction parameters generated using the Automated Topology Builder and Repository version 3.0 (ATB3.0) to predict experimental hydration free enthalpies (Delta G(water)) and solvation free enthalpies in the apolar solvent hexane (Delta G(hexane)) is presented. For a validation set of 685 molecules the average unsigned error (AUE) between AGwat" values calculated using the ATB3.0 and experiment is 3.8 Kj.mol(-1). The slope of the line of best fit is 1.00, the intercept -1.0 kJ.mol(-1) and the R-2 0.90. For the more restricted set of 239 molecules used to validate OPLS3 (J. Chem. Theory Comput. 2016, 12, 281-296, DOI: 10.1021/acs.jctc.5b00864) the AUE using the ATB3.0 is just 2.7 kJ.mol(-1) and the R-2 0.93. A roadmap for further improvement of the ATB parameters is presented together with a discussion of the challenges of validating force fields against the available experimental data.