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http://hdl.handle.net/2445/121068| Title: | Parmbsc1: A refined force-field for DNA simulations |
| Author: | 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 |
| Keywords: | Biofísica ADN Biophysics DNA |
| Issue Date: | Jan-2016 |
| Publisher: | Nature Publishing Group |
| Abstract: | 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/. |
| Note: | Versió postprint del document publicat a: https://doi.org/10.1038/nmeth.3658 |
| It is part of: | Nature Methods, 2016, num. 13, p. 55-58 |
| URI: | http://hdl.handle.net/2445/121068 |
| Related resource: | https://doi.org/10.1038/nmeth.3658 |
| ISSN: | 1548-7091 |
| Appears in Collections: | Articles publicats en revistes (Institut de Recerca Biomèdica (IRB Barcelona)) Articles publicats en revistes (Bioquímica i Biomedicina Molecular) |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| 655215.pdf | 4 MB | Adobe PDF | View/Open |
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