Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes.

ABSTRACT: The calculation of hydrogen positions is a common preprocessing step when working with crystal structures of protein-ligand complexes. An explicit description of hydrogen atoms is generally needed in order to analyze the binding mode of particular ligands or to calculate the associated binding energies. Due to the large number of degrees of freedom resulting from different chemical moieties and the high degree of mutual dependence this problem is anything but trivial. In addition to an efficient algorithm to take care of the complexity resulting from complicated hydrogen bonding networks, a robust chemical model is needed to describe effects such as tautomerism and ionization consistently. We present a novel method for the placement of hydrogen coordinates in protein-ligand complexes which

SUBMITTER: Bietz S 

PROVIDER: S-EPMC4019353 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature