Focuses on multiresolution geometric data structures and computational mathematics algorithms that are essential for a wide range of molecular structure determination, energetics, interactions, and simulations.
|3D Cryo-Electron Microscopy|
|Volumetric Feature Extraction and Visualization of Tomographic Molecular Imaging|
|Modeling of Synaptic Transmission in a Neuro-Muscular Junction|
The goal of this project is to identify and distinguish biomolecules, and develop clustering methods based on certain signatures or fingerprints. The fingerprints are computed from both shapes and properties such as electrostatic potentials.
Note: this earlier project has been integrated in the MolEnergy and TexMol packages.