11:45 AM - 12:00 PM
[12a-A407-11] Simulation of Lipid Membrane, Cholesterol, and Proteins using FMO-DPD Method
Keywords:lipid bilayer, fragment molecular orbital, Molecular Simulation
The so-called molecular simulations have attracted considerable attentions, since various atomistic insights could be obtained through them. Recently, we have developed a new approach that combines fragment molecular orbital (FMO) calculation and dissipative particle dynamics (DPD) simulation named as FMO-DPD. Then, realistic applications have been made in the field of nano-biotechnology (e.g., lipid membranes and vesicles as well as small proteins). In this presentation, we report the progress of FMO-DPD related workflow systems for such as the reverse mapping and also the demonstrative studies on several composite systems of several lipid molecules including cholesterol and cell-penetrating peptides.