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- 2021
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Mark
Exploring ligand dynamics in protein crystal structures with ensemble refinement
(
- Contribution to journal › Article
- 2020
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Mark
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
(
- Contribution to journal › Article
- 2019
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Mark
Bridging the gap between computational chemistry and macromolecular crystallography
2019)(
- Thesis › Doctoral thesis (compilation)
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Mark
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
(
- Contribution to journal › Article
- 2018
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Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
(
- Contribution to journal › Article
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Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
(
- Contribution to journal › Article
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Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
(
- Contribution to journal › Article
- 2017
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Mark
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
(
- Contribution to journal › Article
- 2016
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Mark
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
(
- Contribution to journal › Article