换一批Cooperative hydrogen bonds and mobility of the non-aromatic ring as selectivity determinants for human acetylcholinesterase to similar anti-Alzheimer’s galantaminics: a computational study
第一作者：
Rocha
作者：
关键词
acetylcholinesteraseAchE: acetylcholinesteraseAD: Alzheimer’s diseaseAlzheimer diseaseconformational entropyfree energyMM/PBSA-GB/PBSAgalantamineGnt: GalantaminehAchE: Human acetylcholinesteraseHyb: Hybrid compound between Lyc and SngLyc: LycoramineMD: Molecular dynamicsMM/GBSA: Molecular mechanics/Generalized Born and surface area continuum solvationMM/PBSA: Molecular mechanics/Poisson-Boltzmann and surface area continuum solvationmolecular dynamics simulationmolecular modelingPDB: Protein Data BankRMSD: Root mean square deviationselectivitySng: Sanguininevirtual docking
发布时间
2020-02-11
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