Dr. rer. nat. Manuel Hitzenberger


Foto von Manuel Hitzenberger

Technische Universität München

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

Postadresse

Postal:
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

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 EnzymeSubstrate 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)