Dr. rer. nat. Manuel Hitzenberger

Foto von Manuel Hitzenberger

Technische Universität München

Lehrstuhl für Theoretische Biophysik (T38) - Molekulardynamik (Prof. Zacharias)


Ernst-Otto-Fischer-Straße 8
85748 Garching b. München

Research Interests

  • Molecular dynamics simulations of biomacromolecules with special emphasize on QM/MM methods for the description of electronically complex targets, such as metalloproteins
  • Study of protein-ligand interactions, utilizing docking techniques, molecular dynamics and quantum mechanical approaches, as well as multi-scale simulations
  • Investigating the structure, dynamics and interactions of membrane proteins
  • Development and improvement of force fields describing supercritical states and proton hopping events in aqueous solution



Authors, Title, Journal


Rottenaicher, Georg J. and Weber, Benedikt and Rurnößl, Florian and Kazman, Pamina and Absmeier, Ramona M. and Hitzenberger, Manuel and Zacharias, Martin and Buchner, Johannes
Molecular mechanism of amyloidogenic mutations in hypervariable regions of antibody light chains
J. Biol. Chem., 2021, 296, pp. 100334 (


Silber, Mara and Hitzenberger, Manuel and Zacharias, Martin and Muhle-Goll, Claudia
Altered Hinge Conformations in APP Transmembrane Helix Mutants May Affect EnzymeSubstrate Interactions of γ-Secretase
ACS Chem. Neurosci., 2020, 11 (24), pp. 4426-4433 (


Lee, Jumin and Hitzenberger, Manuel and Rieger, Manuel and Kern, Nathan R. and Zacharias, Martin and Im, Wonpil
CHARMM-GUI supports the Amber force fields
J. Chem. Phys., 2020, 153 (3), pp. 035103 (doi:10.1063/5.0012280)


Hitzenberger, Manuel and Götz, Alexander and Menig, Simon and Brunschweiger, Barbara and Zacharias Martin and Scharnagl Christina
The dynamics of γ-secretase and its substrates
Semin. Cell. Dev. Biol., 2020, 105, pp. 86-101 (doi:10.1016/j.semcdb.2020.04.008)


Hitzenberger, Manuel and Zacharias, Martin.
Uncovering the Binding Mode of γ -Secretase Inhibitors
ACS Chem. Neurosci., 2019, 10 (8), pp. 3398-3403 (


Petit, Dieter and Hitzenberger, Manuel and Lismont, Sam and Zoltowska, Katarzyna M. and  Ryan, Natalie S and Mercken, Marc and Bischoff, François and Zacharias Martin and Chávez‐Gutiérrez, Lucía.
Extracellular interface between APP and Nicastrin regulates Aβ length and response to γ‐secretase modulators
EMBO J.. 2019, 38 (12), e101494 (doi:10.15252/embj.2019101494)


Hitzenberger, Manuel and Zacharias, Martin
Structural Modeling of γ-Secretase Aβn Complex Formation and Substrate Processing
ACS Chem. Neurosci., 2019, 10 (3), pp. 1826-184. (


Hitzenberger, Manuel and Zacharias, Martin
γ-Secretase Studied by Atomistic Molecular Dynamics Simulations: Global Dynamics, Enzyme Activation, Water Distribution and Lipid Binding
Frontiers in Chemistry, 2019, 6, pp. 640 (


Hitzenberger, Manuel and Schuster, Daniela and Hofer, Thomas S.
The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study
Frontiers in Chemistry, 2017, 5, pp. 76 (doi:10.3389/fchem.2017.00076)


Hitzenberger, Manuel and Ratanasak, Manussada and Parasuk, Vudhichai and Hofer, Thomas S.
Optimizing link atom parameters for DNA QM/MM simulations
Theoretical Chemistry Accounts, 2016, 135, pp. 47 (doi:10.1007/s00214-016-1819-7)


Hitzenberger, Manuel and Hofer, Thomas S.
The influence of metal-ion binding on the structure and surface composition of Sonic Hedgehog: a combined classical and hybrid QM/MM MD study
Phys. Chem. Chem. Phys., 2016, 18, pp. 22254-22265 (doi:10.1039/C6CP03960J)


Hitzenberger, Manuel and Hofer, Thomas S.
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds
Journal of Computational Chemistry, 2015 , 36, pp. 1929-1939 (doi:10.1002/jcc.24032)


Wiedemair, Martin J. and Hitzenberger, Manuel and Hofer, Thomas S.
Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction
Phys. Chem. Chem. Phys., 2015, 17, pp. 10934-10943 (doi:10.1039/C4CP05607H)


Hitzenberger, Manuel and Hofer, Thomas S. and Weiss, Alexander K. H.
Solvation properties and behaviour of lutetium(III) in aqueous solution - A quantum mechanical charge field (QMCF) study
The Journal of Chemical Physics, 2013, 139, pp. 114306 (doi:10.1063/1.4820879)


Hofer, Thomas S. and Hitzenberger, Manuel and Randolf, Bernhard R.
Combining a Dissociative Water Model with a Hybrid QM/MM Approach - A Simulation Strategy for the Study of Proton Transfer Reactions in Solution
Journal of Chemical Theory and Computation, 2012, 8, pp. 3586-3595 (doi:10.1021/ct300062k)