Can I read Studying Pressure Denaturation of a Protein by Molecular Dynamics Simulations on EtoBox?

Studying Pressure Denaturation of a Protein by Molecular Dynamics Simulations by Sapna Sarupria; Tuhin Ghosh; Angel E. García; Shekhar Garde is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

What is Studying Pressure Denaturation of a Protein by Molecular Dynamics Simulations about?

## Abstract Many globular proteins unfold when subjected to several kilobars of hydrostatic pressure. This “unfolding‐up‐on‐squeezing” is counter‐intuitive in that one expects mechanical compression of proteins with increasing pressure. Molecular simulations have the potential to provide fundamental understanding of pressure effects on proteins. However, the slow kinetics of unfolding, especially at high pressures, eliminates the possibility of its direct observation by molecular dynamics (MD) simulations. Motivated by experimental results—that pressure denatured states are water‐swollen, and theoretical results—that water transfer into hydrophobic contacts becomes favorable with increasing pressure, we employ a water insertion method to generate unfolded states of the protein Staphylococcal Nuclease (Snase). Structural characteristics of these unfolded states—their water‐swollen nature, retention of secondary structure, and overall compactness—mimic those observed in experiments. Using conformations of folded and unfolded states, we calculate their partial molar volumes in MD simulations and estimate the pressure‐dependent free energy of unfolding. The volume of unfolding of Snase

Who reads Studying Pressure Denaturation of a Protein by Molecular Dynamics Simulations?

Author

Sapna Sarupria; Tuhin Ghosh; Angel E. García; Shekhar Garde

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Liss Inc; Wiley (ISSN 0887-3585)

Published

2010

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)