Computational Chemistry
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- 2018
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Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
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- Contribution to journal › Article
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Planar screening by charge polydisperse counterions
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- Contribution to journal › Article
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QM/MM study of the reaction mechanism of sulfite oxidase
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- Contribution to journal › Article
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On the Calculation of SAXS Profiles of Folded and Intrinsically Disordered Proteins from Computer Simulations
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- Contribution to journal › Article
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Assessing the stability of free-energy perturbation calculations by performing variations in the method
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- Contribution to journal › Article
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Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
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- Contribution to journal › Article
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QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities
2018)(
- Thesis › Doctoral thesis (compilation)
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A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
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- Contribution to journal › Article
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FeII Hexa N-Heterocyclic Carbene Complex with a 528 ps Metal-To-Ligand Charge-Transfer Excited-State Lifetime
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- Contribution to journal › Article
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Aggregate Size Dependence of Amyloid Adsorption onto Charged Interfaces
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- Contribution to journal › Article