Article
Thermodynamics of protein-peptide interactions in the ribonuclease-S system studied by molecular dynamics and free energy calculations.
Biochemistry - 15 Sept 1992
Simonson T, Brünger A T
Abstract excerpt
Hydrophobic interactions between the S-peptide and S-protein in the ribonuclease-S complex are probed using molecular dynamics simulations and free energy calculations. Three successive mutations at the buried position Met13 are simulated: Met----Leu, Leu----Ile, and Ile----Val, for which X-ray structures and experimental thermodynamic data are available. The calculations give theoretical estimates of the changes...
Topics
- Computer Simulation
- Models, Chemical
- Models, Molecular
- Mutation
- Peptide Fragments
- Protein Conformation
- Ribonucleases
- Stochastic Processes
- Thermodynamics