Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies

β-amyloid cleaving enzyme 1 (BACE1) is regarded as an important target of drug design toward the treatment of Alzheimer’s disease (AD). In this study, three separate molecular dynamics (MD) simulations and calculations of binding free energies were carried out to comparatively determine the identifi...

Descripción completa

Detalles Bibliográficos
Autores principales: Wang, Yiwen, Yang, Fen, Yan, Dongliang, Zeng, Yalin, Wei, Benzheng, Chen, Jianzhong, He, Weikai
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10305653/
https://www.ncbi.nlm.nih.gov/pubmed/37375328
http://dx.doi.org/10.3390/molecules28124773

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10305653/
https://www.ncbi.nlm.nih.gov/pubmed/37375328
http://dx.doi.org/10.3390/molecules28124773

Ejemplares similares