Assignment of protonation states and geometries to macromolecular structures using Unary Quadratic Optimization
- Paul Labute1
© Labute 2008
Published: 26 March 2008
A method is presented for assigning protonation states and hydrogen atom geometry to macromolecular structures. Tautomer and ionization state (including metal ligation) are taken into account during a large scale free energy optimization. This discrete optimization is performed with a Unary Quadratic Optimization procedure. The thermodynamic theory and the results of several computational validation experiments will be presented.