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, Carlos
- Vendruscolo, M.
- Laughton, C.A.
- Harris, S.A.
- Case, D.A.
- Orozco, Modesto
Publication date
January 2017
DOI Publisher
Springer Science and Business Media LLC Journal
issn: 1548-7105Abstract
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 1/4s) 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/.Peer Reviewe
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