Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
about
Discovery of AZD3839, a Potent and Selective BACE1 Inhibitor Clinical Candidate for the Treatment of Alzheimer DiseaseVirtual screening and structure-based discovery of indole acylguanidines as potent β-secretase (BACE1) inhibitorsMapping the conformational space accessible to BACE2 using surface mutants and cocrystals with Fab fragments, Fynomers and XaperonesInhibition of BACE1 Activity by a DNA Aptamer in an Alzheimer's Disease Cell ModelIn silico study of peptide inhibitors against BACE 1.1950 MHz Electromagnetic Fields Ameliorate Aβ Pathology in Alzheimer's Disease MiceL655,240, acting as a competitive BACE1 inhibitor, efficiently decreases β-amyloid peptide production in HEK293-APPswe cells.Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors.Application of computational methods for the design of BACE-1 inhibitors: validation of in silico modelling.Microsecond molecular dynamics simulation of Aβ42 and identification of a novel dual inhibitor of Aβ42 aggregation and BACE1 activity.Molecular docking based virtual screening of natural compounds as potential BACE1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis.Molecular dynamics studies on both bound and unbound renin protease.Multiple e-Pharmacophore Modeling Combined with High-Throughput Virtual Screening and Docking to Identify Potential Inhibitors of β-Secretase(BACE1).Fragment Binding to β-Secretase 1 without Catalytic Aspartate Interactions Identified via Orthogonal Screening Approaches.Investigation of flap flexibility of β-secretase using molecular dynamic simulations.Population density analysis for determining the protonation state of the catalytic dyad in BACE1-tertiary carbinamine-based inhibitor complex.Flap Dynamics in Aspartic Proteases: A Computational Perspective.Sequence, Structural Analysis and Metrics to Define the Unique Dynamic Features of the Flap Regions Among Aspartic Proteases.Proton-Coupled Conformational Allostery Modulates the Inhibitor Selectivity for β-Secretase.Amino acid sequence and structural comparison of BACE1 and BACE2 using evolutionary trace method.Target specific proteochemometric model development for BACE1 - protein flexibility and structural water are critical in virtual screening.A comparative molecular dynamics study on BACE1 and BACE2 flap flexibility.
P2860
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P2860
Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
description
2012 nî lūn-bûn
@nan
2012 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Flexibility of the flap in the ...... molecular dynamics simulations
@ast
Flexibility of the flap in the ...... molecular dynamics simulations
@en
Flexibility of the flap in the ...... molecular dynamics simulations
@nl
type
label
Flexibility of the flap in the ...... molecular dynamics simulations
@ast
Flexibility of the flap in the ...... molecular dynamics simulations
@en
Flexibility of the flap in the ...... molecular dynamics simulations
@nl
prefLabel
Flexibility of the flap in the ...... molecular dynamics simulations
@ast
Flexibility of the flap in the ...... molecular dynamics simulations
@en
Flexibility of the flap in the ...... molecular dynamics simulations
@nl
P2093
P2860
P50
P1476
Flexibility of the flap in the ...... molecular dynamics simulations
@en
P2093
Harry Greenblatt
Hualiang Jiang
Jianhua He
Min-jun Li
Tiantian Chen
Wuyan Chen
Yoav Peleg
P2860
P356
10.1107/S0907444911047251
P577
2012-01-01T00:00:00Z