Projektnummer

0050218

Zusammenfassung

Molecular dynamics (MD) simulation is currently the best available computational method to describe the dynamics and function of biological macromolecules such as proteins at the atomic level. Standard MD simulation is, however, severely limited in the timescale and number of atoms. For simulating internal motions of proteins or nucleic acids further into biologically-relevant timescales a combination of so far unconnected methods is investigated for drastically reducing the number of degrees of freedom and for accurately propagating the dynamics on the active subspace thus determined...