Parmbsc1: a refined force field for DNA simulations
- Ivani, I
- Dans, PD
- Noy, A
- Perez, A
- Faustino, I
- Hospital, A
- Walther, J
- Andrio, P
- Goni, R
- Balaceanu, A
- Portella, G
- Battistini, F
- Lluis Gelpi, J
- Gonzalez, C
- Vendruscolo, M
- Laughton, CA
- Harris, SA
- Case, DA
- Orozco, M
DOIAbstract
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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