Dr. rer. nat. Manuel Hitzenberger

Technische Universität München

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

Postadresse

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

Tel.: +49 (89) 289 - 13766
Fax: fax +49 (89) 289 - 12444
Raum: 5415.EG.048
Homepage: https://www.groups.ph.tum.de/t38/home/
manuel.hitzenberger@tum.de

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

Publications

Year	Authors, Title, Journal
2021	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 (doi10.1016/j.jbc.2021.100334)
2020	Silber, Mara and Hitzenberger, Manuel and Zacharias, Martin and Muhle-Goll, Claudia Altered Hinge Conformations in APP Transmembrane Helix Mutants May Affect Enzyme–Substrate Interactions of γ-Secretase ACS Chem. Neurosci., 2020, 11 (24), pp. 4426-4433 (doi:10.1021/acschemneuro.0c00640)
2020	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)
2020	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)
2019	Hitzenberger, Manuel and Zacharias, Martin. Uncovering the Binding Mode of γ -Secretase Inhibitors ACS Chem. Neurosci., 2019, 10 (8), pp. 3398-3403 (doi:10.1021/acschemneuro.9b00272)
2019	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)
2019	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. (doi:10.1021/acschemneuro.8b00725)
2019	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 (doi:10.3389/fchem.2018.00640)
2017	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)
2016	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)
2016	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)
2015	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)
2015	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)
2013	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)
2012	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)