The Polymer Society of Korea

Abstract

Recent advances in computational power and simulation methodologies have substantially expanded the scope of multiscale molecular modeling, enabling increasingly complex biological systems to be represented with greater accuracy and statistical reliability. These developments have further strengthened the integration of computational and experimental research, as molecular simulations now provide detailed mechanistic interpretations that help clarify and contextualize macroscopic observations. In particular, studies of cellular membranes have greatly benefited from these approaches, given the ability of simulations to reconstruct diverse biomimetic membrane environments and to resolve the physicochemical origins of interfacial processes at sub-nanometer and microsecond scales. In this study, we investigate the interfacial dynamics of biomacromolecular assemblies interacting with cell-mimetic membranes under physiological and subzero conditions using molecular dynamics simulations.