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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2025-07-06 15:34 |
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Conference: Bucharest University Faculty of Physics 2025 Meeting
Section: Polymer Physics
Title:
Polymer Simulation in Biomedical and Drug Delivery Systems
Authors:
Catalin BERLIC (1), Valentin BARNA (1), Daciana ZMARANDACHE (2), Adrian BERLIC (1,3), Diana STAN (1), Eduard GATIN (1,4)
Affiliation:
1) University of Bucharest, Faculty of Physics, 405 Atomistilor Street, 077125, Magurele, Romania
2) University of Medicine “Carol Davila”, Faculty of Medicine, Blv. Eroii Sanitari 8, Sector 5, Bucharest, Romania
3) National Meteorological Administration, 97 Soseaua Bucuresti - Ploiesti, Bucharest, Romania
4) University of Medicine “Carol Davila”, Faculty of Dental Medicine, Blv. Eroii Sanitari 8, Sector 5, Bucharest, Romania
E-mail
cataliniulian.berlic@g.unibuc.ro
Keywords:
polymer, biomedical devices, drug delivery, molecular dynamics, umbrella sampling, finite element analysis
Abstract:
Polymers are widely used in biomedical devices and drug delivery systems because their mechanical properties, biodegradability and release profiles can be easily adjusted. On the other hand, computational simulations provide a powerful toolkit to predict polymer behavior at molecular, mesoscopic, and macroscopic scales, guiding the rational design of materials that interact dynamically with biological environments. Our research examines some modeling approaches and recent progress in simulating polymer-based drug delivery systems. First, all-atom and coarse-grained molecular dynamics (MD) simulations capture polymer–drug interactions and conformational changes in response to physiological conditions such as pH, temperature, and ionic strength. Enhanced sampling techniques (e.g., metadynamics, umbrella sampling) quantify free-energy barriers associated with drug encapsulation, diffusion through polymer matrices, and release kinetics. Second, dissipative particle dynamics (DPD) and lattice-based methods model self-assembly of block copolymer micelles, liposomes, and nanogels, elucidating how polymer architecture, chain length, and solvent quality govern particle size, stability, and payload encapsulation efficiency. Third, continuum-scale finite element analysis integrates polymer mechanics with transport equations to predict the swelling, degradation, and drug-release profiles of hydrogel implants and scaffolds under complex loading and boundary conditions. By integrating physics-based models with data-driven techniques, researchers can predict performance in silico, reduce experimental iterations, and accelerate translation of polymer-based drug delivery systems from bench to bedside.
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