Simulations of biological systems with DFTB and the divide-and-conquer linear
scaling method

Weitao Yang, weitao.yang@duke.edu, Department of Chemistry, Duke University,
Durham, NC 27708

We report the development of a molecular dynamics simulation method with
combination of the DFTB method and the Divide-and-Conquer linear scaling
approach for biomolecules, and molecular mechanics description of the
solvent. We have carried out simulations of structures of proteins and the
complex mechanics of biopolymers in single-molecule atomic force microscopy
experiments. Comparison with experimental results demonstrated the promise of
this approach. Challenges will also be outlined.