Article
Thermodynamic integration calculations of binding free energy difference for Gly-169 mutation in subtilisin BPN'.
Proteins - 1 Jan 1993
Wang C X, Shi Y Y, Zhou F, Wang L
Abstract excerpt
The binding free energy difference for the Gly-169-->Ala-169 (G169A) mutation in subtilism BPN' complexed with a tripeptide substrate analogue is explored using the thermodynamic integration approach. The structure of the mutant enzyme-substrate complex obtained from free energy simulation is in...
Topics
- Amino Acid Sequence
- Hydrogen Bonding
- Mathematical Computing
- Models, Chemical
- Molecular Sequence Data
- Mutation
- Oligopeptides
- Protein Conformation
- Subtilisins
- Thermodynamics
- X-Ray Diffraction