Multicanonical molecular dynamics simulations of the N-terminal domain of protein L9


YAŞAR F. , Jiang P., Hansmann U. H. E.

EPL, cilt.105, 2014 (SCI İndekslerine Giren Dergi) identifier identifier identifier

Özet

We describe multicanonical molecular dynamic simulations of the N-terminal domain of the protein L9. Analyzing free energy landscapes and thermal ordering, we propose a possible folding mechanism for the protein. By comparing our results with that of molecular dynamics runs of the protein at constant temperature, we find that multicanonical molecular dynamics leads to orders of magnitude higher sampling of folding transitions. Copyright (c) EPLA, 2014