Development of a bottom‐up coarse‐grained model for interactions of lipids with TiO 2 nanoparticles
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27310
Abstract: Understanding interactions of inorganic nanoparticles with biomolecules is important in many biotechnology, nanomedicine, and toxicological research, however, the size of typical nanoparticles makes their direct modeling by atomistic simulations unfeasible. Here, we present a bottom‐up… read more here.
Keywords: coarse; development bottom; coarse grained; bottom coarse ... See more keywords
Bottom-up Coarse-Graining: Principles and Perspectives
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00643
Abstract: Large-scale computational molecular models provide scientists a means to investigate the effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship between variations on the molecular scale and macroscopic observable properties facilitates an understanding… read more here.
Keywords: system; coarse graining; behavior; bottom coarse ... See more keywords