Understanding biological processes at the quantum level
Current scientific investigations of biological phenomena are being pursued using either classical force fields or QM/MM approaches, which are useful tools for conformational changes and localized reactions. Nevertheless, a large number of investigations requires the use of quantum Hamiltonians for the entire biological system.
By developing highly scalable algorithms and improving the accuracy of quantum Hamiltonian (NDDO-based), we can perform a molecular dynamics step in a few seconds, regardless of system size. This allows us to explore the dynamics of biological events that occur on a time scale of nanoseconds at the entire quantum level.