Autor/a:
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Ivani, Ivan; Dans, Pablo D.; Noy, Agnes; 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
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Abstract:
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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/. |