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Quantum mechanical effect in protein-ligand interaction
Jing, Ying-Qi; Han, Ke-Li
关键词Full Quantum Calculation Gho Method Mfcc Approach Protein-ligand Interaction
刊名EXPERT OPINION ON DRUG DISCOVERY
2010
DOI10.1517/17460440903440127
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
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
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.
语种英语
WOS记录号WOS:000273791800004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141655
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Jing, Ying-Qi,Han, Ke-Li. Quantum mechanical effect in protein-ligand interaction[J]. EXPERT OPINION ON DRUG DISCOVERY,2010,5(1):33-49.
APA Jing, Ying-Qi,&Han, Ke-Li.(2010).Quantum mechanical effect in protein-ligand interaction.EXPERT OPINION ON DRUG DISCOVERY,5(1),33-49.
MLA Jing, Ying-Qi,et al."Quantum mechanical effect in protein-ligand interaction".EXPERT OPINION ON DRUG DISCOVERY 5.1(2010):33-49.
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