Validation-driven protein-structure improvement

Abstract

High-quality protein structure models are essential for many Life Science applications, such as protein engineering, molecular dynamics, drug design, and homology modelling. The WHAT_CHECK model validation project and the PDB_REDO model optimisation project have shown that many structure models in the Protein Data Bank can be improved by re-interpretation of the original experimental data. This thesis has added several methods to validate and optimise details of structure models including backbone angles, peptide conformations, Zinc binding sites and B-factors.