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 d...

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Detalles Bibliográficos
Autores: 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
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2016
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/121068
Acceso en línea:https://hdl.handle.net/2445/121068
Access Level:acceso abierto
Palabra clave:Biofísica
ADN
Biophysics
DNA
Descripción
Sumario: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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