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- 2012
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Mark
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
(
- Contribution to journal › Article
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Mark
On the Possibility of Uphill Intramolecular Electron Transfer in Multicopper Oxidases: Electrochemical and Quantum Chemical Study of Bilirubin Oxidase
(
- Contribution to journal › Article
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Mark
Can the protonation state of histidine residues be determined from molecular dynamics simulations?
(
- Contribution to journal › Article
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Mark
The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics
(
- Contribution to journal › Article
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Mark
Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation
(
- Contribution to journal › Article
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Mark
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant
(
- Contribution to journal › Article
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Mark
Transferability of conformational dependent charges from protein simulations
(
- Contribution to journal › Article
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Mark
Quantum mechanics in structure-based ligand design
(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2011
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Mark
Reorganization Energy for Internal Electron Transfer in Multicopper Oxidases.
(
- Contribution to journal › Article
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Mark
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
(
- Contribution to journal › Article