Article
Toward full-sequence de novo protein design with flexible templates for human beta-defensin-2.
Biophysical journal - 15 Jan 2008
Fung Ho Ki, Floudas Christodoulos A, Taylor Martin S, Zhang Li, Morikis Dimitrios
Abstract excerpt
In this article, we introduce and apply our de novo protein design framework, which observes true backbone flexibility, to the redesign of human beta-defensin-2, a 41-residue cationic antimicrobial peptide of the innate immune system. The flexible design templates are generated using molecular dynamics simulations with both Generalized Born implicit solvation and explicit water molecules. These backbone templates...
Topics
- Amino Acid Sequence
- Cluster Analysis
- Computer Simulation
- Crystallography, X-Ray
- Drug Design
- Humans
- Models, Molecular
- Mutation
- Protein Folding
- Protein Structure, Secondary
- Sequence Analysis, Protein
- Sequence Homology, Amino Acid
- Water
- beta-Defensins