The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

In the last five years we have witnessed a significant increase in the number publications
describing accurate and reliable all‐atom molecular dynamics simulations of nucleic acids …

We present here the parmbsc0 force field, a refinement of the AMBER parm99 force field,
where emphasis has been made on the correct representation of the α/γ concerted rotation …

We have examined some subtle parameter modifications to the Cornell et al. force field,
which has proven quite successful in reproducing nucleic acid properties, but whose C2 …

Molecular dynamics simulations based on empirical force fields can greatly enhance
knowledge of DNA and RNA structure and dynamics in solution. Presented are results on …

We present the first microsecond MD simulation of B-DNA. Trajectory shows good
agreement with available data and clarifies the μs dynamics of DNA. The duplex is sampling …

We review molecular dynamics simulations of nucleic acids, including those completed from
1995 to 2000, with a focus on the applications and results rather than the methods. After the …

Last generation of force-fields are raising expectations on the quality of molecular dynamics
(MD) simulations of DNA, as well as to the belief that theoretical models can substitute …

The structure and dynamics of all the transversion and transition mismatches in three
different DNA environments have been characterized by molecular dynamics simulations …

Long-range interactions are known to play an important role in highly polar biomolecules
like DNA. In molecular dynamics simulations of nucleic acids and proteins, an accurate …