QCTFF: On the construction of a novel protein force field
QCTFF: On the construction of a novel protein force field
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DOI：
10.1002/qua.24900
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发表时间：
2015-08-15
影响因子：
2.2
通讯作者：
Popelier, Paul L. A.
中科院分区：
文献类型：
--
作者：
Popelier, Paul L. A.
从这个角度来看，我们解释了QCTFF背后的策略，QCTFF是一种新的原子蛋白力场的当前名称。原子是使用量子化学拓扑（QCT）构造的。这些拓扑原子决定了系统的能量如何分配。我们给出了一个简要的说明迄今为止所获得的结果，和未发表的结果一瞥。将这种QCT划分与能量的通用量子表达式相结合，导致四种类型的基本能量贡献。其中第一个是原子内的，其余三个是原子间的：（i）原子自能，（ii）库仑能，（iii）交换能和（iv）相关能。所有的结构和动态效应都来自于这些贡献的相互作用。机器学习方法克里金很好地捕捉了它们如何响应核配置的变化而变化。第二，库仑能量表示的收敛多极级数展开时，核是足够远的距离。(c)2015 The Authors International Journal of Quantum Chemistry由Wiley Periodicals，Inc.出版。
In this perspective, we explain the strategy behind QCTFF, the current name for a novel atomistic protein force field. The atoms are constructed using Quantum Chemical Topology (QCT). These topological atoms determine how a system's energy is partitioned. We give a brief account of the results hitherto obtained, and a glimpse of unpublished results. Combining this QCT partitioning with the universal quantum expression of energy, leads to four types of fundamental energy contributions. The first of these is intra-atomic and the remaining three interatomic: (i) atomic self-energy, (ii) Coulomb energy, (iii) exchange energy, and (iv) correlation energy. All structural and dynamic effects emerge from the interplay of these contributions. The machine learning method kriging captures well how they change in response to a change in nuclear configuration. Second, the Coulomb energy is represented by a converging multipolar series expansion when the nuclei are sufficiently far apart. (c) 2015 The Authors International Journal of Quantum Chemistry Published by Wiley Periodicals, Inc.