2023
DOI: 10.3390/molecules28186562
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Molecular Dynamics Simulation of Hydrogels Based on Phosphorylcholine-Containing Copolymers for Soft Contact Lens Applications

Katarzyna Filipecka-Szymczyk,
Malgorzata Makowska-Janusik,
Wojciech Marczak

Abstract: The structure and dynamics of copolymers of 2-hydroxyethyl methacrylate (HEMA) with 2-methacryloyloxyethyl phosphorylcholine (MPC) were studied by molecular dynamics simulations. In total, 20 systems were analyzed. They differed in numerical fractions of the MPC in the copolymer chain, equal to 0.26 and 0.74, in the sequence of mers, block and random, and the water content, from 0 to 60% by mass. HEMA side chains proved relatively rigid and stable in all considered configurations. MPC side chains, in contrast,… Show more

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Cited by 2 publications
(1 citation statement)
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“…They are also a match for imaging in bio-nanotechnology, spanning the length and temporal scales up to several nanoseconds for atomistic approaches and much longer for coarser descriptions. Recent advancements in the field of computer science, coupled with the integration of diverse approaches for conducting multi-scale in silico research, have facilitated the advancement in the development of novel medical devices that exhibit enhanced features [9][10][11].…”
Section: Introductionmentioning
confidence: 99%
“…They are also a match for imaging in bio-nanotechnology, spanning the length and temporal scales up to several nanoseconds for atomistic approaches and much longer for coarser descriptions. Recent advancements in the field of computer science, coupled with the integration of diverse approaches for conducting multi-scale in silico research, have facilitated the advancement in the development of novel medical devices that exhibit enhanced features [9][10][11].…”
Section: Introductionmentioning
confidence: 99%