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All-atom molecular dynamics simulations strongly support the stability of an isolated monomer.
All-atom molecular dynamics (MD) simulations were initiated with the multi-step equilibration protocol established previously28 and carried out with NAMD software version 2.1039.
All-atom molecular dynamics (MD) simulations were performed to understand the association between SAP10 and model lipid bilayers.
All-atom molecular dynamics simulations indicate that B38 inserts 3.7 Å below the phosphate plane of the bilayer.
All-atom molecular dynamics (MD) simulations were performed for 30 ns using unacetylated and acetylated (Lys10, Lys23, and Lys92) ANT1 systems.
Moreover, the size of multidomain proteins, and the long dynamic timescales limit traditional all-atom molecular dynamics (MD) simulations.
In order to sample the flexibility and the dynamic properties of the receptor-ligand complexes we carried out all-atom molecular dynamics simulations [2].
Zhao, G. et al. Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics.
These experimental findings were detailed and supported by all-atom molecular dynamics simulations.
Liu, Y., Strumpfer, J., Freddolino, P. L., Gruebele, M. & Schulten, K. Structural characterization of lambda-repressor folding from all-atom molecular dynamics simulations.
This is also supported by our all-atom molecular dynamics simulations of the 3A GOLD domain complex on the surface of the lipid bilayer49.
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