Parmbsc1: a refined force field for DNA simulations.

Authors :: Ivani I
Dans PD
Noy A
Pérez A
Faustino I
Hospital A
Walther J
Andrio P
Goñi R
Balaceanu A
Portella G
Battistini F
Gelpí JL
González C
Vendruscolo M
Laughton CA
Harris SA
Case DA
Orozco M
Source :: Nature methods [Nat Methods] 2016 Jan; Vol. 13 (1), pp. 55-8. Date of Electronic Publication: 2015 Nov 16.
Publication Year :: 2016
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/.