Publication

Parmbsc1: a refined force field for DNA simulations

Ivani, I., Dans, P. D., Noy, A., Pérez, A., Faustino, I., Hospital, A., Walther, J., Andrio, P., Goñi, R., Balaceanu, A., Portella, G., Battistini, F., Gelpí, J. L., González, C., Vendruscolo, M., Laughton, C. A., Harris, S. A., Case, D. A. & Orozco, M., 16-Nov-2015, In : Nature Methods.

Research output: Contribution to journalArticleAcademicpeer-review

  • 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/.

Original languageEnglish
JournalNature Methods
Publication statusPublished - 16-Nov-2015
Externally publishedYes

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