Polarizable multipolar electrostatics for cholesterol
Polarizable multipolar electrostatics for cholesterol
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DOI：
10.1016/j.cplett.2016.06.033
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发表时间：
2016-08-16
影响因子：
2.8
通讯作者：
Popelier, Paul L. A.
中科院分区：
文献类型：
--
作者：
Fletcher, Timothy L.;Popelier, Paul L. A.
FFLUX是一种正在开发的用于生物分子建模的新型力场，基于拓扑原子和机器学习方法克里金。成功的克里格模型已经获得了现实的静电的氨基酸，小肽，和一些碳水化合物，但在这里，我们第一次构建克里格模型的一个相当大的配体的重要性，这是胆固醇。胆固醇的平均总（内部）静电能预测误差为3.9 kJ mol（-1），令人高兴的是，它福尔斯低于通常用于精确生物分子建模的1 kcal mol（-1）阈值。我们提出了一个详细的分析误差分布。(C)2016作者由爱思唯尔公司出版
FFLUX is a novel force field under development for biomolecular modelling, and is based on topological atoms and the machine learning method kriging. Successful kriging models have been obtained for realistic electrostatics of amino acids, small peptides, and some carbohydrates but here, for the first time, we construct kriging models for a sizeable ligand of great importance, which is cholesterol. Cholesterol's mean total (internal) electrostatic energy prediction error amounts to 3.9 kJ mol(-1), which pleasingly falls below the threshold of 1 kcal mol(-1) often cited for accurate biomolecular modelling. We present a detailed analysis of the error distributions. (C) 2016 The Authors. Published by Elsevier B.V.