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Publications by Manuel Hitzenberger

The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study

Frontiers in Chemistry

English

Related publications

Accurate Prediction of Protein-Ligand Binding by Combined Molecular Dynamics-Based Docking and QM/MM Methods

Biophysical Journal

English

Relative Ligand-Binding Free Energies Calculated From Multiple Short QM/MM MD Simulations

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

English

QM/MM (ONIOM) Calculation on FAK/Dasatinib Docking

Revista Processos Químicos

English

A QM/MM and QM/QM/MM Study of Kerr, Cotton–Mouton and Jones Linear Birefringences in Liquid Acetonitrile

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

QM/MM and MM MD Simulations on the Pyrimidine-Specific Nucleoside Hydrolase: A Comprehensive Understanding Toward Enzymatic Hydrolysis of Uridine

English

QM/MM Study of the Taxadiene Synthase Mechanism

Journal of Computational Chemistry

Computational Mathematics

English

On How the Binding Cavity of AsqJ Dioxygenase Controls the Desaturation Reaction Regioselectivity: A QM/MM Study

Journal of Biological Inorganic Chemistry

Inorganic Chemistry

English

The Reaction Mechanism of Isopentenyl Phosphate Kinase: A QM/MM Study

Journal of Physical Chemistry B

Theoretical Chemistry

Materials Chemistry

English

Insight Into the Phosphodiesterase Mechanism From Combined QM/MM Free Energy Simulations

Molecular Biology

English