Ontology highlight
ABSTRACT:
SUBMITTER: Trapl D
PROVIDER: S-EPMC6482212 | biostudies-literature | 2019
REPOSITORIES: biostudies-literature
Trapl Dalibor D Horvacanin Izabela I Mareska Vaclav V Ozcelik Furkan F Unal Gozde G Spiwok Vojtech V
Frontiers in molecular biosciences 20190418
The state of a molecular system can be described in terms of collective variables. These low-dimensional descriptors of molecular structure can be used to monitor the state of the simulation, to calculate free energy profiles or to accelerate rare events by a bias potential or a bias force. Frequent calculation of some complex collective variables may slow down the simulation or analysis of trajectories. Moreover, many collective variables cannot be explicitly calculated for newly sampled struct ...[more]