Coarse-grained models that preserve atomisticdetail display faster dynamics than atomistic systems alone.
2
Molecular simulation can complement experiments by modeling the dynamical time evolution of biomolecular systems in atomisticdetail.
3
The results unravel atomisticdetails of native-state protein energy landscapes by expanding the knowledge about ground states to transition landscapes.
4
The results of these theoretical studies with atomisticdetails have revealed subtle details of reaction mechanisms at several stages during the catalytic cycle.