Article
Structure prediction of subtilisin BPN' mutants using molecular dynamics methods.
Protein engineering - 1 Jun 1993
Heiner A P, Berendsen H J, van Gunsteren W F
Abstract excerpt
In this paper we describe the achievements and pitfalls encountered in doing structure predictions of protein mutants using molecular dynamics simulation techniques in which properties of atoms are slowly changed as a function of time. Basically the method consists of a thermodynamic integration...
Topics
- Binding Sites
- Crystallization
- Hydrogen Bonding
- Models, Molecular
- Molecular Structure
- Mutation
- Protein Conformation
- Subtilisins
- Thermodynamics
- X-Ray Diffraction