Gaussian Accelerated Molecular Dynamics Uncovers Binding Mechanism Differences Between Small-Molecule Inhibitors and Grp94/Hsp90α: Elucidating Small Molecules' Selectivity for Grp94

Henglei Zhang; Enhong Liu; Jianzhong Chen; Xinguo Liu

doi:10.1039/d5cp04830c

January 1, 2026Physical Chemistry Chemical Physics

Gaussian Accelerated Molecular Dynamics Uncovers Binding Mechanism Differences Between Small-Molecule Inhibitors and Grp94/Hsp90α: Elucidating Small Molecules' Selectivity for Grp94

View Full Paper

Ask AI

Bookmark

Share

Key Points

The aim is to explore the binding mechanisms of small-molecule inhibitors to Grp94 compared to Hsp90α.
Utilized Gaussian accelerated molecular dynamics simulations to analyze binding interactions.
Investigated structural differences between Grp94 and Hsp90α under various conditions.
Examined the impact of inhibitors on protein folding processes.
Identified distinct binding modes for small-molecule inhibitors towards Grp94 versus Hsp90α.
Demonstrated enhanced selectivity of inhibitors for Grp94 with specific molecular interactions.
Revealed critical structural features responsible for the selectivity of small molecules.

Ask about this paper

Answers are grounded in this paper and cite their sources.

Implication

Uncovers binding mechanism differences in small-molecule inhibitors for Grp94, indicating selectivity enhancement.

Abstract

Glucose-regulated protein 94 (Grp94), an endoplasmic reticulum-resident Hsp90 (heat shock protein 90) homolog, plays indispensable roles in the development and physiology of multicellular organisms by mediating the folding of client...

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

Zhang et al. (2026) studied this question.

synapsesocial.com/papers/69f836d93ed186a739981081 https://doi.org/10.1039/d5cp04830c

View Full Paper

Ask AI

Bookmark

Share

Gaussian Accelerated Molecular Dynamics Uncovers Binding Mechanism Differences Between Small-Molecule Inhibitors and Grp94/Hsp90α: Elucidating Small Molecules' Selectivity for Grp94

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Gaussian Accelerated Molecular Dynamics Uncovers Binding Mechanism Differences Between Small-Molecule Inhibitors and Grp94/Hsp90α: Elucidating Small Molecules' Selectivity for Grp94

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Keep reading

Keep reading