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Open access Sep 2026

Structural and dynamical consistency in lipid vesicles across all-atom, MARTINI, and dissipative particle dynamics

We develop and validate a mesoscale dissipative particle dynamics (DPD)-4 lipid model, parameterized from an established MARTINI force field. We benchmark this DPD model and a MARTINI model for coarse-grained (CG) lipid vesicles against All-Atom simulations to evaluate their ability to capture structural properties acr...

Wan-Di Xu, Xing-Fei Wei, Ge-Ne Chong et al. · 0 citations
Open access Sep 2026

Counterions, Polarization and Pore Hydration Relay Drive Ion Permeation through Hydrophobic Pore Formed by the MERS Coronavirus E Protein

Hydrophobic pores are generally expected to exclude ions because the large desolvation penalty associated with ion transfer cannot be compensated within a nonpolar environment. The envelope (E) protein of Middle East Respiratory Syndrome coronavirus (MERS-CoV) presents a striking exception, conducting cations with high...

Zhong-Yi Wan, Mei Hong, Q. Cui · 0 citations

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