DICP OpenIR
Quantum mechanical effect in protein-ligand interaction
Jing, Ying-Qi; Han, Ke-Li
KeywordFull Quantum Calculation Gho Method Mfcc Approach Protein-ligand Interaction
Source PublicationEXPERT OPINION ON DRUG DISCOVERY
2010
DOI10.1517/17460440903440127
Volume5Issue:1Pages:33-49
Indexed BySCI
SubtypeReview
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine
WOS SubjectPharmacology & Pharmacy
WOS Research AreaPharmacology & Pharmacy
WOS KeywordDENSITY-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
AbstractImportance 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.
Language英语
WOS IDWOS:000273791800004
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141655
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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