Atomistic and coarse-grained modeling of polyethyleneimine
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.10.071
Abstract: Abstract As a widely used non-viral gene delivery vector, polyethyleneimine (PEI) was investigated at all-atom (AA) and coarse-grained (CG) levels. We used our recently published AA (CHARMM) force-field for PEI in extensive molecular dynamics (MD)… read more here.
Keywords: atomistic coarse; grained modeling; polyethyleneimine; modeling polyethyleneimine ... See more keywords
Coarse Grained Modeling of Multiphase Flows with Surfactants
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DOI: 10.3390/polym14030543
Abstract: Coarse-grained modeling methods allow simulations at larger scales than molecular dynamics, making it feasible to simulate multifluid systems. It is, however, critical to use model parameters that represent the fluid properties with fidelity under both… read more here.
Keywords: modeling multiphase; oil water; flow; interface ... See more keywords