4:00 PM - 4:15 PM
△ [19p-222-9] Non-empirical Coarse-grained Simulations for Lipid Vesicle and Protein
Keywords:peptide, drug delivery system, molecular simulation
In the field of nano-biotechnology, molecular simulations have
attracted considerable attentions, since various atomistic insights
could be obtained through them. Unfortunately, most of such
calculations have been based on sets of empirically derived parameters
describing effective interactions, and thus both applicability and
reliability might be limited in several cases. We have been developing
a systematic approach to evaluate the interaction parameters for
dissipative particle dynamics (DPD) simulations in non-empirical
fashion through the fragment molecular orbital (FMO) calculations. In
this presentation, we will show FMO-DPD simulation results of vesicle
formations to be used in drug delivery systems (DDS) and of peptide
folding process. These application will illustrate a promising ability
of our simulation protocols.
attracted considerable attentions, since various atomistic insights
could be obtained through them. Unfortunately, most of such
calculations have been based on sets of empirically derived parameters
describing effective interactions, and thus both applicability and
reliability might be limited in several cases. We have been developing
a systematic approach to evaluate the interaction parameters for
dissipative particle dynamics (DPD) simulations in non-empirical
fashion through the fragment molecular orbital (FMO) calculations. In
this presentation, we will show FMO-DPD simulation results of vesicle
formations to be used in drug delivery systems (DDS) and of peptide
folding process. These application will illustrate a promising ability
of our simulation protocols.