Ivan Ivani
Parmbsc1: a refined force field for DNA simulations
Ivani, Ivan; Dans, Pablo D.; Noy, Agnes; P�rez, Alberto; Faustino, Ignacio; Hospital, Adam; Walther, J�rgen; Andrio, Pau; Go�i, Ramon; Balaceanu, Alexandra; Portella, Guillem; Battistini, Federica; Lluis Gelp�, Josep; Gonz�lez, Carlos; Vendruscolo, Michele; Harris, Sarah A.; Laughton, Charles A.; Case, David A; Orozco, Modesto
Authors
Pablo D. Dans
Agnes Noy
Alberto P�rez
Ignacio Faustino
Adam Hospital
J�rgen Walther
Pau Andrio
Ramon Go�i
Alexandra Balaceanu
Guillem Portella
Federica Battistini
Josep Lluis Gelp�
Carlos Gonz�lez
Michele Vendruscolo
Sarah A. Harris
CHARLES LAUGHTON CHARLES.LAUGHTON@NOTTINGHAM.AC.UK
Professor of Computational Pharmaceutical Science
David A Case
Modesto Orozco
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 ?s) 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/.
Citation
Ivani, I., Dans, P. D., Noy, A., Pérez, A., Faustino, I., Hospital, A., …Orozco, M. (2016). Parmbsc1: a refined force field for DNA simulations. Nature Methods, 13(1), 55-61. https://doi.org/10.1038/NMETH.3658
Journal Article Type | Article |
---|---|
Acceptance Date | Sep 22, 2015 |
Online Publication Date | Nov 16, 2015 |
Publication Date | Jan 15, 2016 |
Deposit Date | Dec 20, 2017 |
Print ISSN | 1548-7091 |
Publisher | Nature Publishing Group |
Peer Reviewed | Peer Reviewed |
Volume | 13 |
Issue | 1 |
Pages | 55-61 |
DOI | https://doi.org/10.1038/NMETH.3658 |
Public URL | https://nottingham-repository.worktribe.com/output/1110241 |
Publisher URL | https://www.nature.com/articles/nmeth.3658 |
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