Table 1. Performed molecular dynamics simulations.

Proline Length	Isomer	Temperature	Number of simulations
		K
pro15	all-trans	293	10
pro15	single-cis	293	30
pro20	all-trans	293	20
pro20	all-trans	303	10
pro20	all-trans	313	10
pro20	single-cis	293	40
pro30	all-trans	293	10
pro30	single-cis	293	30
pro30	double-cis	293	61

Simulations are listed according to isomer and applied temperature. Single-cis simulation were carried out for all possible cis-isomer positions. For polyproline-30, in addition, a representative set of 61 isomers, randomly picked from the 870 possible isomers with two cis bonds, was simulated. All simulation lengths are summing up to a total sampling of .