Pina, Jason E.; Lee, Kuo Hao; Ytreberg, F. Marty
Effects of the binding of calcium ions on the structure and dynamics of the I broken vertical bar X174 virus investigated using molecular dynamics
JOURNAL OF BIOLOGICAL PHYSICS, 38:397-404, JUN 2012

It is known that the presence of calcium ions (Ca2 + ) is necessary for the enterobacterial virus I broken vertical bar X174 to inject its DNA into the host cell, and that some mutations in the major capsid proteins lead to better survivability at higher temperatures. Our goal in the current study is to determine the physical changes in both the wild-type and mutant virus due to the binding of Ca2 + . Thus, we performed molecular dynamics simulations of the I broken vertical bar X174 major capsid protein complex with and without Ca2 + bound. Our results show that binding of Ca2 + leads to energetic and dynamical changes in the virus proteins. In particular, the results suggest that binding of Ca2 + is energetically favorable and that the mutation leads to increased fluctuations of the protein complex (especially with the calcium ions bound to the complex), which may increase the rate of genome packaging and ejection for I broken vertical bar X174.

DOI:10.1007/s10867-011-9260-6

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