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, Agnes, Pérez, Alberto, Faustino, Ignacio, Hospital, Adam, Walther, Jürgen, Andrio, Pau, Goñi, Ramon, Balanceanu, Alexandra, Portella, Guillem, Battistini, Federica, Gelpí, Josep Lluís, González, Carlos, Vendruscolo, Michele, Laughton, Charles A., Harris, Sarah A., Case, David A., Orozco, Modesto
Tipo de recurso: artículo
Fecha de publicación:2015
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/84332
Acceso en línea:https://hdl.handle.net/2117/84332
https://dx.doi.org/10.1038/nmeth.3658
Access Level:acceso abierto
Palabra clave:DNA--Analysis
Simulation methods
Computational biophysics
Computational models
DNA
ADN
Simulació, Mètodes de
Àrees temàtiques de la UPC::Enginyeria mecànica
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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