A PM7 dynamic residue-ligand interactions energy landscape of the BACE1 inhibitory pathway by hydroxyethylamine compounds. Part I: The flap closure process

Title
A PM7 dynamic residue-ligand interactions energy landscape of the BACE1 inhibitory pathway by hydroxyethylamine compounds. Part I: The flap closure process
Authors
Keywords
BACE1, Hydroxyethylamine, Flap, PM7, MOPAC, Interaction energy, GROMACS, Molecular dynamics
Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 76, Issue -, Pages 274-288
Publisher
Elsevier BV
Online
2017-07-15
DOI
10.1016/j.jmgm.2017.07.010

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