Journal article Open Access

Parmbsc1: a refined force field for DNA simulations

Ivan Ivani; Pablo D Dans; Agnes Noy; Alberto Pérez; Ignacio Faustino; Adam Hospital; Jürgen Walther; Pau Andrio; Ramon Goñi; Alexandra Balaceanu; Guillem Portella; Federica Battistini; Josep Lluis Gelpí; Carlos González; Michele Vendruscolo; Charles A Laughton; Sarah A Harris; David A Case; Modesto Orozco

We present parmbsc1, a force field for DNA atomistic simulation, which has been parameterized from high-level quantum mechanical data and tested for nearly 100 systems (representing a total simulation time of ~140 μs) covering most of DNA structural space. Parmbsc1 provides high-quality results in diverse systems.

Parameters and trajectories are available at
http://mmb.irbbarcelona.org/ParmBSC1/

 

 

Attached PDF is submitted preprint - see http://dx.doi.org/10.1038/nmeth.3658 for published version.
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