Published in
Nature Research, Nature Methods, 1(13), p. 55-58, 2015
DOI: 10.1038/nmeth.3658
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- [zenodo.org] | PDF
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- [eprints.whiterose.ac.uk] | PDF
- [eprints.whiterose.ac.uk] | PDF
- [diposit.ub.edu] | PDF
- [europepmc.org] | PDF
- [www.researchgate.net] | PDF
- [www.ncbi.nlm.nih.gov] | PDF
- [upcommons.upc.edu] | PDF
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Parmbsc1: a refined force field for DNA simulations
Journal article published in 2015 by
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
and other authors.
,
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
and other authors.
This paper is made freely available by the publisher.
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Abstract
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/.