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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Detalhes 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 documento: artigo
Data de publicação:2015
País:España
Recursos:Universitat Politècnica de Catalunya (UPC)
Repositório:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglês
OAI Identifier:oai:upcommons.upc.edu:2117/84332
Acesso em linha:https://hdl.handle.net/2117/84332
https://dx.doi.org/10.1038/nmeth.3658
Access Level:Acceso aberto
Palavra-chave:DNA--Analysis
Simulation methods
Computational biophysics
Computational models
DNA
ADN
Simulació, Mètodes de
Àrees temàtiques de la UPC::Enginyeria mecànica
Descrição
Resumo: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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