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Updated: Jan 15, 2026

Controlling the Size, Shape and Stability of Supramolecular Polymers in Water
Published on: August 2, 2012
Combined machine learning and atomistic simulations reveal multi-state hydration in cationic brushes in the presence
Raashiq Ishraaq1, Siddhartha Das1
1Department of Mechanical Engineering, University of Maryland, College Park, Maryland 20742, USA. sidd@umd.edu.
Abstract:
In this communication, we employ a combination of all-atom molecular dynamics simulations and machine learning to establish the effect of different halide screening counterions (fluoride, chloride, bromide, and iodide ions) on the prevalence of two separate hydration states of the {N(CH3)3}+ functional group of the PMETA (([poly(2-(methacryloyloxy)ethyl) trimethylammonium) cationic brushes.
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