2026-04-13T02:46:46Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1210682025-12-04T21:16:13Zcom_2072_1057col_2072_478781col_2072_478908col_2072_478917
Parmbsc1: A refined force-field for DNA simulations
Ivani, Ivan
Dans, Pablo D.
Noy Freixa, Agnès
Pérez, Alberto
Faustino Pló, Ignacio
Hospital Gasch, Adam
Walther, Jürgen
Andrio, Pau
Goñi Macià, Josep Ramon
Balaceanu, Alexandra
Portella, Guillem
Battistini, Federica
Gelpí Buchaca, Josep Lluís
González, Carlos
Vendruscolo, Michele
Laughton, Charles A.
Harris, Sarah A.
Case, David A.
Orozco López, Modesto
Biofísica
ADN
Biophysics
DNA
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/.
2018-03-23T12:34:58Z
2018-03-23T12:34:58Z
2016-01
2018-03-23T12:34:58Z
info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
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
(c) Ivani, Ivan et al., 2016
info:eu-repo/semantics/openAccess
Nature Publishing Group
Articles publicats en revistes (Bioquímica i Biomedicina Molecular)