Molecular dynamics simulations of ?-hairpin folding
نویسندگان
چکیده
منابع مشابه
Folding of a DNA hairpin loop structure in explicit solvent using replica-exchange molecular dynamics simulations.
Hairpin loop structures are common motifs in folded nucleic acids. The 5'-GCGCAGC sequence in DNA forms a characteristic and stable trinucleotide hairpin loop flanked by a two basepair stem helix. To better understand the structure formation of this hairpin loop motif in atomic detail, we employed replica-exchange molecular dynamics (RexMD) simulations starting from a single-stranded DNA confor...
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By means of computer simulations of a coarse-grained DNA model we show that the DNA hairpin zippering dynamics is anomalous; i.e., the characteristic time τ scales nonlinearly with N, the hairpin length, τ ∼ N(α) with α>1. This is in sharp contrast to the prediction of the zipper model for which τ ∼ N. We show that the anomalous dynamics originates from an increase in the friction during zipper...
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ژورنال
عنوان ژورنال: Proteins: Structure, Function, and Genetics
سال: 1999
ISSN: 0887-3585,1097-0134
DOI: 10.1002/(sici)1097-0134(19991115)37:3<325::aid-prot2>3.0.co;2-e