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Author

S. T. Moin

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Open access Oct 2026

Unraveling insights for ion transport enhancement by metal–organic framework-5 in polyethylene oxide and polyvinylidene fluoride electrolytes: classical molecular dynamics and metadynamics simulations

The structural and dynamical properties of simulation systems consisting of metal organic frameworks (MOFs), particularly MOF-5, lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt, and two well-known polymers, poly(vinylidene fluoride) (PVDF) and poly(ethylene oxide) (PEO), in different compositions were investig...

Faiza Nazar, S. T. Moin · 0 citations
Sep 2026

Conformational Dynamics and Ligand Binding Kinetics of New Delhi Metallo-β-Lactamase-1 (NDM-1): A Combined Conventional Molecular Dynamics and Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD) Simulation Study

A detailed understanding of the mechanistic and kinetic features of NDM-1 is provided and may be implicated in the rational design of novel inhibitors targeting the clinically significant NDM-1 enzyme responsible for broad antibiotic resistance.

Sharoon Shamshad, Ayaz Ahmed, S. T. Moin · 0 citations

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