Manuel Hitzenberger

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This work presents the first ab initio molecular dynamics study of trivalent lutetium in aqueous solution. The hybrid quantum and molecular mechanics simulation has been carried out on Hartree-Fock level and the results were compared to extended X-ray absorption fine structure and X-ray diffraction data. In addition to the structural characterisation via(More)
The hydrogen-capping method is one of the most popular and widely used coupling-schemes for quantum mechanics/molecular mechanics (QM/MM)-molecular dynamics simulations of macromolecular systems. This is mostly due to the fact that it is fairly convenient to implement and parametrize, thus providing an excellent compromise between accuracy and computational(More)
The proton transfer properties of the dissociative water potential developed by Garofalini et al. were closely examined by carefully analyzing the pairwise screening functions of the three-body interaction. It was shown that a simultaneous adjustment of the exponential screening factor and the three-body cutoff distance enables a selective adjustment of the(More)
In this work, the influence of the metal ions present in vertebrate Sonic Hedgehog was assessed by a series of molecular mechanics molecular dynamics simulations with differing ionic compositions. The obtained data suggest that Ca(ii) binding has a very distinct influence on the composition of the protein surface surrounding the binding site by shaping(More)
An implementation strategy for a dissociative water potential in hybrid QM/MM simulations is outlined. As the knowledge of the time-dependent topology is crucial for the assignment of solvent molecules to the QM or MM subregion, proton transfer events and the associated change of the molecular composition have to be monitored as the simulation is(More)
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