Molecular Mechanism of Binding Selectivity of Inhibitors toward BACE1 and BACE2 Revealed by Multiple Short Molecular Dynamics Simulations and Free-Energy Predictions

The β-amyloid cleaving enzymes 1 and 2 (BACE1 and BACE2) have been regarded as the prospective targets for clinically treating Alzheimer’s disease (AD) in the last two decades. Thus, insight into the binding differences of inhibitors to BACE1 and BACE2 is of significance for designing highly selecti...

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Veröffentlicht in:	ACS chemical neuroscience 2019-10, Vol.10 (10), p.4303-4318
Hauptverfasser:	Chen, Jianzhong, Wang, Jinan, Yin, Baohua, Pang, Laixue, Wang, Wei, Zhu, Weiliang
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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