Electronic structure and PCA analysis of covalent and non-covalent acetylcholinesterase inhibitors

Journal of Molecular Modeling

Volumn 17, Issue 6, 2011, Pages 1371-1379

  Nascimento, Érica Cristina Moreno ^a   Martins, João B L ^a  

^a UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

Acetylcholinesterase inhibitors; Alzheime s disease; B3LYP; Molecular modeling; PCA

Indexed keywords

CHOLINESTERASE INHIBITOR; DICHLORVOS; DIMER; DONEPEZIL; GALANTAMINE; HUPERZINE A; HYDROGEN; METRIFONATE; PHYSOSTIGMINE; RIVASTIGMINE; TACRINE; TACRINE DIMER; UNCLASSIFIED DRUG;

ALZHEIMER DISEASE; ARTICLE; CHEMICAL BOND; COVALENT BOND; ELECTRIC POTENTIAL; HOMO; HOMO 1; HYDROGEN BOND; HYDROLYSIS; LUMO; MOLECULAR MODEL; NONCOVALENT BOND; PHARMACOPHORE; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; PROTEIN STRUCTURE;

ALGORITHMS; ALZHEIMER DISEASE; CHOLINESTERASE INHIBITORS; COMPUTER SIMULATION; DRUG DESIGN; ELECTROCHEMISTRY; ELECTRONS; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PRINCIPAL COMPONENT ANALYSIS; SURFACE PROPERTIES;

EID: 79958135386     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0838-x     Document Type: Article

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