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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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