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Publications by Casper Steinmann

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

A Third-Generation Dispersion and Third-Generation Hydrogen Bonding Corrected PM6 Method: PM6-D3H+

English

Related publications

Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations

English

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

Molecular Biology

English

Cope Elimination: Elucidation of Solvent Effects From QM/MM Simulations

English

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

English

QM/MM MD and Free Energy Simulations of G9a-Like Protein (GLP) and Its Mutants: Understanding the Factors That Determine the Product Specificity

Multidisciplinary

English

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

Frontiers in Chemistry

English

Conformational Free Energies of Metabotropic Glutamate Receptor Ligand-Binding Domains

Biophysical Journal

English

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

Biophysical Journal

English

Charmm-Gui Ligand Binder for Relative Binding Free Energy Calculations

Biophysical Journal

English