Parmbsc1: a refined force field for DNA simulations.

TitleParmbsc1: a refined force field for DNA simulations.
Publication TypeJournal Article
Year of Publication2016
AuthorsIvani, Ivan, Dans Pablo D., Noy Agnes, Pérez Alberto, Faustino Ignacio, Hospital Adam, Walther Jurgen, Andrio Pau, Goni Ramon, Balaceanu Alexandra, Portella Guillem, Battistini Federica, Gelpí Josep-Lluis, González Carlos, Vendruscolo Michele, Laughton Charles A., Harris Sarah A., Case David A., and Orozco Modesto
JournalNat Methods
Volume13
Pagination55-8
Date Published2016 Jan
ISSN1548-7105
KeywordsDNA, Quantum Theory
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/.
DOI10.1038/nmeth.3658
Highlight: 
Review: