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- 2010
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Mark
Ligand affinities estimated by quantum chemical calculations
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- Contribution to journal › Article
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Mark
How to obtain statistically converged MM/GBSA results.
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- Contribution to journal › Article
- 2009
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Mark
Do quantum mechanical energies calculated for small models of protein-active sites converge?
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- Contribution to journal › Article
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Mark
Calculation of Protein-Ligand Interaction Energies by a Fragmentation Approach Combining High-Level Quantum Chemistry with Classical Many-Body Effects
(
- Contribution to journal › Article
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Mark
Cobalamins uncovered by modern electronic structure calculations
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- Contribution to journal › Scientific review
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Mark
Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods.
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- Contribution to journal › Article
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Mark
How accurate are continuum solvation models for drug-like molecules?
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- Contribution to journal › Article
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Mark
Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study.
(
- Contribution to journal › Article
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Mark
Studies of Ferric Heme Proteins with Highly Anisotropic/Highly Axial Low Spin (S=1/2) Electron Paramagnetic Resonance Signals with bis-Histidine and Histidine-Methionine Axial Iron Coordination
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- Contribution to journal › Scientific review
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Mark
Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities
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- Contribution to journal › Article