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题名: Quantum mechanical effect in protein-ligand interaction
作者: Jing, Ying-Qi1;  Han, Ke-Li1
关键词: full quantum calculation ;  GHO method ;  MFCC approach ;  protein-ligand interaction
刊名: EXPERT OPINION ON DRUG DISCOVERY
发表日期: 2010
DOI: 10.1517/17460440903440127
卷: 5, 期:1, 页:33-49
收录类别: SCI
文章类型: Review
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine
类目[WOS]: Pharmacology & Pharmacy
研究领域[WOS]: Pharmacology & Pharmacy
英文摘要: Importance of the field. The development of quantum mechanics (QM) was perhaps the greatest intellectual achievement of the 20th century. Recently, QM-based methods have come to attention with the applications of studying QM effects in protein-ligand interactions. The QM-based methods give molecular-level insights into protein-ligand interactions and these can play a major role in the elucidation of the structure or reactivity of a biomolecular system.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  ORBITAL GHO METHOD ;  CONSISTENT-FIELD METHOD ;  GROUND-STATE ENERGIES ;  AB-INITIO COMPUTATION ;  C-H HYDROXYLATION ;  COMPOUND-I ;  CYTOCHROME-P450 ENZYMES ;  QM/MM METHODS ;  MOLECULAR-MECHANICS
语种: 英语
WOS记录号: WOS:000273791800004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141655
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Jing, Ying-Qi,Han, Ke-Li. Quantum mechanical effect in protein-ligand interaction[J]. EXPERT OPINION ON DRUG DISCOVERY,2010,5(1):33-49.
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