- Oral presentation
- Open Access
Assignment of protonation states and geometries to macromolecular structures using Unary Quadratic Optimization
Chemistry Central Journal volume 2, Article number: S13 (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.