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- 2018
- Protein-water interactions studied by molecular dynamics simulations
- Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design
- 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
- Osmotic pressure in polyelectrolyte solutions : cell-model and bulk simulations
- Assessing the stability of free-energy perturbation calculations by performing variations in the method