✦ LIBER ✦

Molecular Dynamics Simulations for Actin Monomers in Solution

✍ Scribed by Hitoshi Suda; Minoru Saito

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 273 KB
Volume: 171
Category: Article
ISSN: 0022-5193
DOI: 10.1006/jtbi.1994.1237

No coin nor oath required. For personal study only.

✦ Synopsis

Molecular dynamics simulations were performed for an actin monomer without (\mathrm{Ca}^{2+}) and nucleotide for a period of (100 \mathrm{psec}) in order to study the stable structure and fluctuations of actin monomers in solution. For the initial structure for the molecular dynamics simulations, we used the X-ray structure of an actin monomer isolated from the actin:DNase I complex analyzed by Kabsch et al. (1990, Nature, Lond. 347, 37-44). We found that the overall structure of the actin monomer obtained from the simulations was similar to the initial structure except for two parts. One was the (\alpha)-helix of residues 223-230 and the other was the loop of residues 40-50, which corresponds to the contact site with DNase I. The latter large shift of about (7 \AA) from the X-ray structure was concluded to be due to the loss of DNase I from the complex.

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