Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Molecular dynamics simulation of unfolding of histidine-containing phosphocarrier protein in water
Atsushi SUENAGAYuto KOMEIJIMasami UEBAYASIToshiyuki MEGUROIchiro YAMATO
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1998 Volume 4 Issue 4 Pages 127-142

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Abstract

Thermal unfolding of the histidine-containing phosphocarrier protein (HPr) was investigated by computation. Molecular dynamics simulations of HPr were performed in aqueous solution for 200 ps at 300 K and for 1 ns at 373 K. The initial structure remained stable during the simulation at 300 K ; however, two major structural changes as the unfolding intermediates were observed during the simulation at 373 K.

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© Society of Computer Chemistry, Japan
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