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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 1548-7091 https://hdl.handle.net/2445/121068 655215 26569599 eng 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 4 p. application/pdf Nature Publishing Group Articles publicats en revistes (Bioquímica i Biomedicina Molecular)