Lea Seep

MetaDataFormat. HTML

ReactionLumping. Reaction Lumping procedure for metabolic networks for application with thermodynamic metabolic flux analysis (TMFA)

LunchTime. R

MaternalObesity. HTML

MC_EnsembleCompletness. In this study we compare the three algorithms for the generation of conformer ensembles Biovia BEST, Schrödinger Prime macrocycle sampling (PMM) and Conformator (CONF) form the University of Hamburg, with ensembles derived for exhaustive molecular dynamics simulations applied to a dataset of 7 small macrocycles in two charge states and three solvents.