Parmbsc1: A refined force-field for DNA simulations

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/.

Document Type

Article

Accepted version

Language

English

Subjects and keywords

Biofísica; ADN; Biophysics; DNA

Publisher

Nature Publishing Group

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Versió postprint del document publicat a: https://doi.org/10.1038/nmeth.3658

Nature Methods, 2016, num. 13, p. 55-58

https://doi.org/10.1038/nmeth.3658

info:eu-repo/grantAgreement/EC/H2020/675728/EU//BioExcel

info:eu-repo/grantAgreement/EC/FP7/291433/EU//SIMDNA

info:eu-repo/grantAgreement/EC/H2020/654812/EU//HoogsCG

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Bioquímica i Biomedicina Molecular [918]

Institut de Recerca Biomèdica (IRB Barcelona) [418]

ISGlobal - Institut de Salut Global de Barcelona [61310]