Abstract:
:We present here the parmbsc0 force field, a refinement of the AMBER parm99 force field, where emphasis has been made on the correct representation of the alpha/gamma concerted rotation in nucleic acids (NAs). The modified force field corrects overpopulations of the alpha/gamma = (g+,t) backbone that were seen in long (more than 10 ns) simulations with previous AMBER parameter sets (parm94-99). The force field has been derived by fitting to high-level quantum mechanical data and verified by comparison with very high-level quantum mechanical calculations and by a very extensive comparison between simulations and experimental data. The set of validation simulations includes two of the longest trajectories published to date for the DNA duplex (200 ns each) and the largest variety of NA structures studied to date (15 different NA families and 97 individual structures). The total simulation time used to validate the force field includes near 1 mus of state-of-the-art molecular dynamics simulations in aqueous solution.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Pérez A,Marchán I,Svozil D,Sponer J,Cheatham TE 3rd,Laughton CA,Orozco Mdoi
10.1529/biophysj.106.097782subject
Has Abstractpub_date
2007-06-01 00:00:00pages
3817-29issue
11eissn
0006-3495issn
1542-0086pii
S0006-3495(07)71182-7journal_volume
92pub_type
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