Effect of salt bridges on the energy landscape of a model protein.
The effect of introducing salt bridges (gatekeepers) into an off-lattice three-color, 46-bead model protein is investigated in terms of the effect on global optimization statistics. The global minima for all the gatekeepers that exhibited faster folding in previous molecular dynamics studies are located more rapidly than for the original potential, although the global minimum itself may change. Visualization of the underlying potential energy surface using disconnectivity graphs reveals that the gatekeepers exhibit structure intermediate between the original potential and a Go model. Competition between low-lying minima and the global minimum is reduced in the gatekeepers compared to the original potential, and interconversion barriers are generally smaller.
Wales
David J
DJ
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, UK.
Dewsbury
Peter E J
PE