Metal-Ligand Interactions pp 193-204
Microscopic DNA fluctuations are in accord with macroscopic DNA stretching elasticity without strong dependence on force-field choice
Multiscale modeling requires the use of information at small length and time scales to parameterize less detailed models at large scales/ We present analysis of molecular dynamics simulation of the solvated double-stranded DNA decamer d(C5T5) (A5G5) to parameterize an elastic rod model of DNA. We show that thermal fluctuation of rise along the helix implies stretching elasticity in accord with the macroscopic stretching elasticity observed in single- molecule stretching experiments. We find consistent results from three different force-fields (AMBER, CHARMM and CHARMM-27). Notably, while the base-pair rise averages about 3 Å, it fluctuates between 2 and 4 Å, i.e. by ±30%. The lifetime of these fluctuations is roughly one nanosecond. We discuss how these strong thermal deformations may play a role in the binding dynamics of proteins and drugs that deform double helix structure.
KeywordsMultiscale Simulation Molecular Dynamics Field Theory
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