Parmbsc1: a refined force field for DNA simulations.
Parmbsc1: a refined force field for DNA simulations.
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DOI：
10.1038/nmeth.3658
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发表时间：
2016-01
期刊：
影响因子：
48
通讯作者：
Orozco M
中科院分区：
文献类型：
--
作者：
Ivani I;Dans PD;Noy A;Pérez A;Faustino I;Hospital A;Walther J;Andrio P;Goñi R;Balaceanu A;Portella G;Battistini F;Gelpí JL;González C;Vendruscolo M;Laughton CA;Harris SA;Case DA;Orozco M
我们提出了parmbsc 1，一个新的力场DNA原子模拟，它已经从高层次的量子力学数据参数化，并测试了近100个系统（~140 μs），覆盖了大部分的DNA结构空间。Parmbsc 1在不同的系统中提供高质量的结果，解决了以前力场的问题。Parmbsc 1的目标是成为未来十年DNA研究的参考力场。参数和轨迹可在http://mmb.irbbarcelona.org/ParmBSC1/上获得。
We present parmbsc1, a new force-field for DNA atomistic simulation, which has been parameterized from high-level quantum mechanical data and tested for nearly 100 systems (~140 μs) covering most of the DNA structural space. Parmbsc1 provides high quality results in diverse systems, solving problems of previous force-fields. Parmbsc1 aims to be a reference force-field for the study of DNA in the next decade. Parameters and trajectories are available at http://mmb.irbbarcelona.org/ParmBSC1/.