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- 2015
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Mark
Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H-2 Binding Site in Open and Closed Protein Conformations
(
- Contribution to journal › Article
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Mark
Time-resolved X-ray absorption spectroscopy for the study of molecular systems relevant for artificial photosynthesis
(
- Contribution to journal › Scientific review
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Mark
A Heteroleptic Ferrous Complex with Mesoionic Bis(1,2,3-triazol-5-ylidene) Ligands: Taming the MLCT Excited State of Iron(II).
(
- Contribution to journal › Article
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Mark
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
(
- Contribution to journal › Scientific review
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Mark
Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II.
(
- Contribution to journal › Article
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Mark
Molecular Dynamics Simulations of Intrinsically Disordered Proteins: Force Field Evaluation and Comparison with Experiment
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- Contribution to journal › Article
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Mark
Molecular Dynamics Simulations of NaCl Permeation in Bihydrated Montmorillonite Inter layer Nanopores
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- Contribution to journal › Article
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Mark
Amphipathic Membrane-Active Peptides Recognize and Stabilize Ruptured Membrane Pores: Exploring Cause and Effect with Coarse-Grained Simulations
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- Contribution to journal › Article
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Mark
Temperature-Dependent Optical Properties of Flexible Donor - Acceptor Polymers
(
- Contribution to journal › Article
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Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
(
- Contribution to journal › Article