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- 2018
- Protein-water interactions studied by molecular dynamics simulations
- Arginine "magic" : Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides
- A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
- A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculations
- Multiconfigurational short-range density-functional theory for open-shell systems
- Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
- Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
- Assessing the stability of free-energy perturbation calculations by performing variations in the method
- The effect of the relative permittivity on the tactoid formation in nanoplatelet systems. A combined computer simulation, SAXS, and osmotic pressure study
- On the difference between additive and subtractive QM/MM calculations