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
Publication date
November 2015
DOIAbstract
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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