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- 2014
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Mark
Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
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- Contribution to journal › Scientific review
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Mark
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
(
- Contribution to journal › Article
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Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
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- Contribution to journal › Article
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Mark
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
(
- Contribution to journal › Article
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Mark
A fundamental view of enthalpy-entropy compensation
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- Contribution to journal › Article
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Mark
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
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- Contribution to journal › Article
- 2013
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Mark
Theoretical Studies of the Active-Site Structure, Spectroscopic and Thermodynamic Properties, and Reaction Mechanism of Multicopper Oxidases
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- Contribution to journal › Scientific review
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Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
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- Contribution to journal › Article
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Mark
Amino Acid Oxidation of Candida antarctica Lipase B Studied by Molecular Dynamics Simulations and Site-Directed Mutagenesis
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- Contribution to journal › Article
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Mark
Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins
(
- Contribution to journal › Article