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- 2015
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Mark
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
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- Contribution to journal › Article
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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.
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- 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
Direct summation of dipole-dipole interactions using the Wolf formalism
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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
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- Contribution to journal › Article
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Mark
Iron sensitizer converts light to electrons with 92% yield.
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- 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.
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- Contribution to journal › Article
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Mark
Reactivity, swelling and aggregation of mixed-size silicate nanoplatelets
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- Contribution to journal › Article