Context:The aim of this PhD project is to use atomistic and coarse-grained molecular dynamics
simulations together with enhanced-sampling algorithms to design novel artificial peptides that are able to self-assemble in biomimetic nanoparticles.
determined the interaction mechanism between polyarginine peptides and asymmetric membranes by performing a coarse-grained molecular dynamics
Currently, the main concurrent multiscale methods  include Macroscopic/Atomistic/Ab Initio Dynamics method , Quasi Continuum method , and coarse-grained molecular dynamics
Hence a coarse-grained molecular dynamics (CGMD) method was built as a simplified model to carry out molecular dynamics.
Basri, "A coarse-grained molecular dynamics study of DLPC, DMPC, DPPC, and DSPC mixtures in aqueous solution," Journal of Chemistry, vol.
The microstructure and deformation behavior of weld-line was investigated based on the coarse-grained molecular dynamics
simulation of the bead-spring polymer model of Grest and Kremer (16), (17).
The distribution of cholesterol in the highly curved asymmetric lipid bilayers containing DOPC and DOPS lipids was studied by the coarse-grained molecular dynamics
Rudd, "Coarse-grained molecular dynamics
for computer modeling of nanomechanical systems," International Journal on Multiscale Computational Engineering, vol.
Ten chapters (each with references; contributors are based in the UK, France, and the US) discuss methods and parameters for membrane simulations, lateral pressure profiles in lipid membranes, coarse-grained molecular dynamics
simulations, models for peptide folding and insertion, membrane sculpting by N-BAR domains, computational approaches to ionotropic glutamate receptors, and active transport across the cellular membrane, among other topics.
(V) Intercalation of polymer melts in layered nanostructures: A coarse-grained molecular dynamics