Molecular dynamics simulation of unfolding of histidine-containing phosphocarrier protein in water

Atsushi SUENAGA1, Yuto KOMEIJI2, Masami UEBAYASI3, Toshiyuki MEGURO1, and Ichiro YAMATO*1

1 Department of Biological Science and Technology, Science University of Tokyo,
2641 Yamazaki, Noda-shi, Chiba 278, Japan
* tel. +81-471-24-1501 ex.4405; fax. +81-471-25-1841; e-mail,
2 Supermolecular Science Division, Electrotechnical Laboratory,
1-1-4 Umezono, Tsukuba-shi, Ibaraki 305, Japan
3 Specific Metabolism Laboratory, National Institute of Bioscience and Human Technology,
1-1-3 Higashi, Tsukuba-shi, Ibaraki 305, Japan

(Received: October 20, 1997; Accepted for publication: November 5, 1997 ; Published on Web : June 6, 1998)

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.

Keywords: HPr, Protein unfolding, Molecular dynamics, Molten globule state, Transition state

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