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Biomedical Applications:
Anesthetics
M2 Flu Channel
CDK-9 Inhibitors
Two-Component Systems
Surfactants and Membranes:
Coarse Grain Model Development
Carbon Nanospheres and Lipid Membranes
SDS and PEG Surfactant Self-Assembly
Materials and Nanotechnology:
Aqueous Ionic Liquids
Hybrid Nanomaterials
Polymer Mixtures and Self-Assembly
Enzyme Reactions:
The Enzymatic Mechanism of the Protein Farnesylatransferase
Redox Reaction in Superoxide Reductase with DFT+U
Electron Transfer Problems in Aqueous Environments
Chemical Computations on Cyberinfrastructure:
GPGPU Programming
Many-core Programming
Software Development:
A Collective Variables Interface for MD Codes
Coarse Grain Model Implementations
Contributed HOOMD Modules
Contributed LAMMPS Packages
Contributed VMD Plugins
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