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Parmbsc1: a refined force field for DNA simulations
Journal article   Open access  Peer reviewed

Parmbsc1: a refined force field for DNA simulations

Ivan Ivani, Pablo D Dans, Agnes Noy, Alberto Pérez, Ignacio Faustino, Adam Hospital, Jürgen Walther, Pau Andrio, Ramon Goñi, Alexandra Balaceanu, …
Nature methods, Vol.13(1), pp.55-58
01/2016
DOI: https://doi.org/10.1038/nmeth.3658
PMCID: PMC4700514
PMID: 26569599

Abstract

DNA - chemistry Quantum Theory
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/.
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https://doi.org/10.1038/nmeth.3658View
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