Abstract：
:We examine the sensitivity of folding molecular dynamics simulations on the choice between three variants of the same force field (the AMBER99SB force field and its ILDN, NMR-ILDN, and STAR-ILDN variants). Using two different peptide systems (a marginally stable helical peptide and a β-hairpin) and a grand total of more than 20 μs of simulation time we show that even relatively minor force field changes can lead to appreciable differences in the peptide folding behavior.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Serafeim AP,Salamanos G,Patapati KK,Glykos NMdoi
10.1021/acs.jcim.6b00493subject
Has Abstractpub_date
2016-10-24 00:00:00pages
2035-2041issue
10eissn
1549-9596issn
1549-960Xjournal_volume
56pub_type
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