Article
Mechanism for the rotamase activity of FK506 binding protein from molecular dynamics simulations.
Biochemistry - 30 Nov 1993
Orozco M, Tirado-Rives J, Jorgensen W L
Abstract excerpt
Molecular dynamics (MD) and free energy perturbation (FEP) methods are used to study the binding and mechanism of isomerization of a tetrapeptide (AcAAPFNMe) by FK506 binding protein (FKBP). Detailed structures are predicted for the complexes of FKBP with the peptide in both ground-state and tran...
Topics
- Amino Acid Sequence
- Carrier Proteins
- Computer Simulation
- Heat-Shock Proteins
- Immunosuppressive Agents
- Isomerism
- Models, Molecular
- Molecular Sequence Data
- Mutation
- Oligopeptides
- Polyenes
- Sirolimus