Parmbsc1: a refined force field for DNA simulations.
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ABSTRACT:
SUBMITTER: Ivani I
PROVIDER: S-EPMC4700514 | biostudies-literature | 2016 Jan
REPOSITORIES: biostudies-literature
Publications
Parmbsc1: a refined force field for DNA simulations.
Ivani Ivan I Dans Pablo D PD Noy Agnes A Pérez Alberto A Faustino Ignacio I Hospital Adam A Walther Jürgen J Andrio Pau P Goñi Ramon R Balaceanu Alexandra A Portella Guillem G Battistini Federica F Gelpí Josep Lluis JL González Carlos C Vendruscolo Michele M Laughton Charles A CA Harris Sarah A SA Case David A DA Orozco Modesto M
Nature methods 20151116 1
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/. ...[more]
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