Computational Chemistry
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- 2017
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Mark
Molecular Simulations of Melittin-Induced Membrane Pores
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- Contribution to journal › Article
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Self-association of a highly charged arginine-rich cell-penetrating peptide
2017) In Proceedings of the National Academy of Sciences of the United States of America 114(43). p.11428-11433(
- Contribution to journal › Article
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Mark
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
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- Contribution to journal › Article
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Mark
Analog of discontinuous shear thickening flows under confining pressure
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- Contribution to journal › Article
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How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? the Curse of Exponential Averaging
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- Contribution to journal › Article
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Mark
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
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- Contribution to journal › Article
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Structural Characterization of Bubbles Formed in DNA Melting : A Monte Carlo Simulation Study
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Electronic structure and excited state properties of iron carbene photosensitizers - A combined X-ray absorption and quantum chemical investigation
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Non-local rheology of dense granular flows
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- Contribution to journal › Article
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Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
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- Contribution to journal › Article