自动化拓扑生成器版本 3.0：水和己烷中溶剂化自由焓的预测。
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane.
机构信息
School of Chemistry & Molecular Biosciences , University of Queensland , St Lucia , Queensland 4072 , Australia.
AIMMS Division of Molecular Toxicology, Department of Chemistry and Pharmaceutical Sciences, Faculty of Science , Vrije Universiteit Amsterdam , De Boelelaan 1108 , 1081 HZ Amsterdam , The Netherlands.
出版信息
J Chem Theory Comput. 2018 Nov 13;14(11):5834-5845. doi: 10.1021/acs.jctc.8b00768. Epub 2018 Oct 22.
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 (Δ G) and solvation free enthalpies in the apolar solvent hexane (Δ G) is presented. For a validation set of 685 molecules the average unsigned error (AUE) between Δ G values calculated using the ATB3.0 and experiment is 3.8 kJ·mol. The slope of the line of best fit is 1.00, the intercept -1.0 kJ·mol, and the R 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 and the R 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.
使用自动拓扑生成器和知识库版本 3.0（ATB3.0）生成的原子相互作用参数预测实验水合自由焓（ΔG）和非极性溶剂己烷中的溶剂化自由焓（ΔG）的能力。对于 685 个分子的验证集，使用 ATB3.0 计算的ΔG 值与实验值之间的平均未签名误差（AUE）为 3.8 kJ·mol。最佳拟合线的斜率为 1.00，截距为-1.0 kJ·mol，R 为 0.90。对于更严格的 239 个分子集（用于验证 OPLS3，J. Chem. Theory Comput.，2016，12，281-296，DOI：10.1021/acs.jctc.5b00864），使用 ATB3.0 的 AUE 仅为 2.7 kJ·mol，R 为 0.93。提出了进一步改进 ATB 参数的路线图，并讨论了验证力场与可用实验数据的挑战。
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