1. Molecular Dynamics Simulations of Biological Macromolecules
Molecular dynamics simulations are used to predict or explain function or structures of peptides and proteins and their substrates.
2. Development of Theoretical Methods for Studying Biological Macromolecules
New theoretical techniques are developed and characterized. These efforts are usually coupled with software development, and involve the systematic testing and evaluation of new ideas.
3. Three-dimensional Structures of Biological Macromolecule
We use computational techniques with experimental data to determine the three-dimensional structures of biological macromolecules and molecular assemblies. Experimental techniques include electron microscopy, electron tomography, NMR spectroscopy, and CD spectroscopy.
4. Development of Advance Computer Hardware and Software
We develop and refine parallel computing techniques for macromolecular simulation and build suitable hardware required to efficiently execute it.