Molecular dynamics simulations for drug development
2020
Albert-Ludwigs-Universität, Freiburg, Germany
In molecular dynamics (MD) simulations, the interactions of atoms and molecules and the resulting spatial calculations are estimated and presented step by step. In this way, molecular processes such as protein folding and protein-drug binding can be described, which is important for drug development. Until now, these processes could not be calculated exactly, because the simulation of atomic interactions requires a temporal resolution in the order of femtoseconds, but many processes take several seconds or longer (e.g. binding and dissolving of drugs). Using the "targeted" MD (dcMD), the system dynamics was simplified and successfully tested on the BinAC high-performance computer; the dynamics of binding and dissociation processes could be predicted for several seconds up to half a minute. In addition, the required computing power was significantly reduced.
Multisecond ligand dissociation dynamics from atomistic simulations
Gerhard Stock, Steffen Wolf
Added on: 06-23-2020
[1] https://www.nature.com/articles/s41467-020-16655-1[2] https://www.bionity.com/en/news/1166682/new-insights-into-molecular-mechanisms-relevant-for-drug-development.html
