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Bridging Computation and Experiment for Smarter Discovery

Unveiling Small Molecule Modulation of Amyloid-β42 With Molecular Simulation

We uses atomistic simulations to examine how the small molecules homotaurine and ...

Advancing Nucleic Acid Research and Therapeutics with Molecular Simulation

A new generalized framework for developing nucleic acid force-field was proposed. it ...

Decoding β2-Microglobulin Amyloid Formation with Mass Spectrometry and Molecular Simulation

We probed β2-microglobulin (β2m) oligomers under Cu(II) using ESI–IM-MS and computational modeling. ...

Uncovering Polymer Free Volume Dynamics: Ultrafast Spectroscopy Meets Molecular Simulation

We uses the Restricted Orientation Anisotropy Method (ROAM)—an ultrafast IR approach—to probe ...

Revealing Lithium-Ion Solvation Dynamics with Molecular Simulation and Two-dimensional Infrared Spectroscopy

We studied how carbonate electrolytes in lithium-ion batteries organize and move—key factors ...

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