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PDF(76 KB)
生物大分子体系量子化学计算方法新进展
- 陈凯先;嵇汝运;朱维良;蒋华良;曹阳
作者信息
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New Advances in Quantum Chemistry Calculation Methods of Biomacromolecular System
- Zhu Weiliang;Jiang Hualiang;Chen Kaixian;Ji Ruyun;Cao Yang
Author information
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文章历史
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摘要
本文就近年来报道的4 种研究生物大分子体系的量子化学计算方法(计算显微镜方法、定域分子轨道方法、线性标度半经验量子化学方法和并行算法) 作了较为详细的介绍, 并展望了该领域的研究前景。
Abstract
Four new quantum chemistry calculation methods (computational microscope, localized molecular orbitals, linearscaling semiempirical quantum chemistry and parallel calculation method) which can be applied to study biomacromolecular systems were reviewed in this paper. The perspective of these methods was also discussed.
关键词
量子化学 / 生物大分子 / 计算方法 {{custom_keyword}} /
Key words
quantum chemistry / biomacromolecular system / calculation methods {{custom_keyword}} /
中图分类号：
O641.12
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参考文献
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