Author

Lei Bao

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Open access Sep 2026

Electrostatic–Hydrophobic Competition Induces Re-Entrant Phase Separation in Designer Polypeptides

The liquid–liquid phase separation (LLPS) of intrinsically disordered proteins is governed by a delicate balance among electrostatic, hydrophobic, and aromatic interactions, yet how residue identity reshapes this balance remains incompletely understood. Although significant progress has been made toward establishing a...

Wen-Bin Kang, Jia Guo, Dan-Chen Wang et al. · ACS Omega · 0 citations

Open access Aug 2026

From Exposed to Encapsulated: Structural Evolution and Enhanced Stability of Sn-Doped Gold Clusters, SnAu n (n = 2–20), Revealed by DFT

A systematic density functional theory (DFT) investigation was conducted to explore the geometric evolution, electronic properties, and relative stability of tin-doped gold clusters SnAun (n = 2–20). The lowest-energy structures were identified using the CALYPSO structure prediction method and refined at the B3PW91/LAN...

Ben-Chao Zhu, Ping-Ji Deng, Lei Bao et al. · ACS Omega · 0 citations

Jul 2026

Multi-Force-Field Molecular Dynamics Reveals How Cation Hydration Kinetics Dictate Polypeptide Assembly Pathways and Timescales.

The distinct roles of Mg2+ and Ca2+ ions in biomolecular assembly can be understood through their different hydration dynamics, but a quantitative, causal link between the water-exchange kinetics of cations and assembly pathways has been lacking. Here, we establish this relationship using multi-force-field all-atom mol...

Lei Bao, Ben-Chao Zhu, Chenjie Feng et al. · Journal of Chemical Theory a... · 1 citation