Role of conformational sampling in computing mutation-induced changes in protein structure and stability.

Abstract excerpt

The prediction of changes in protein stability and structure resulting from single amino acid substitutions is both a fundamental test of macromolecular modeling methodology and an important current problem as high throughput sequencing reveals sequence polymorphisms at an increasing rate. In principle, given the structure of a wild-type protein and a point mutation whose effects are to be predicted, an accurate...

Topics

• Models, Molecular
• Mutation
• Protein Conformation
• Proteins
• Thermodynamics