Molecular dynamics simulation of unfolding of histidine-containing phosphocarrier protein in water
1998 Volume 4 Issue 4 Pages 127-142
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1998 Volume 4 Issue 4 Pages 127-142
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.
