The ABC's of Molecular Dynamics Simulations on B-DNA, circa 2012.
Abstract:
This article provides a retrospective on the ABC initiative in the area of
ll atom molecular dynamics (MD) simulations including explicit solvent on
all tetranucleotide steps of duplex B-form DNA duplex, ca. 2012.
The ABC consortium has completed two phases of simulations,
the most current being a set of 50-100 trajectories based on the
AMBER ff99 force field together with the parmbsc0 modification.
Some general perspectives on the field of MD on DNA and sequence effects
on DNA structure are provided, followed by an overview our MD results,
including a detailed comparison of the ff99/parmbsc0 results with
crystal and NMR structures available for d(CGCGAATTCGCG).
Some projects inspired by or related to the ABC initiative and database
are also reviewed, including methods for the trajectory analyses,
informatics of dealing with the large data base of results,
compression of trajectories for efficacy of distribution, DNA solvation
by water and ions, parameterization of coarse grained models with
applications gene finding and genome annotation