计算方法在分子性质、化学反应性和药物虚拟筛选中的应用。
Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening.
机构信息
Istituto di Scienze e Tecnologie Chimiche "Giulio Natta", Consiglio Nazionale delle Ricerche (SCITEC-CNR), via C. Golgi 19, 20,133 Milano, Italy.
出版信息
Molecules. 2020 Nov 13;25(22):5301. doi: 10.3390/molecules25225301.
Abstract
In the first paragraph of his 1929 paper "Quantum Mechanics of Many-Electron Systems", Dirac wrote that "The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble [...].
摘要
在他 1929 年的论文《多电子系统的量子力学》的第一段中，狄拉克写道：“物理的基本定律，对于物理学的大部分和化学的整个来说，是已知的，数学理论的困难仅仅在于这些定律的精确应用导致了非常复杂的方程，以至于无法求解[...]。”
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