Molecular dynamics simulations of PAMAM dendrimer-induced pore formation in DPPC bilayers with a coarse-grained model

Article Abstract:

A study performed 0.5-mus-long molecular dynamics (MD) simulations of third- generation (G3) and fifth-generation (G5) polyamidoamine (PAMAM) dendrimers in dipalmitoylphosphatidylcholine (DPPC) bilayers with explicit water using the coarse-grained (CG) model, to understand the effect of dendrimer size, extent of terminal-acetylation, temperature, and salt concentration on dendrimer-lipid bilayer interactions. Results show that with inclusion of long-range electrostatic interactions into CG models, realistic MD simulation of membrane-disrupting effects of nanoparticles at the microsecond time scale is now possible.

Plastics Material and Resin Manufacturing, Plastics materials and resins, Polyamide Resins, Electrostatics, Electrostatic interactions, Structure, Chemical properties, Polyamides, Coulomb potential

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In silico screening of mutational effects on transmembrane helix dimerization: Insights from rigid-body docking and molecular dynamics simulations

Article Abstract:

Fast and effective computational approaches which constitute simple and promising tools for in silico screening of mutational effects on the association properties of integral membrane proteins are presented.

Gene mutations, Gene mutation, Membrane proteins

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