Simulations of Aciniform (wrapping) Silk Repetitive Domain (AcSp1)

Simulations of AcSp1 using the primary sequence of a single unit of the repetitive domain from the following publication aiming to compare simulated and experimental spin relaxation times: Tremblay, M., Xu, L., Sarker, M., Liu, X., & Rainey, J. (2016). Characterizing Aciniform silk repetitive domain backbone dynamics and hydrodynamic modularity. International Journal of Molecular Sciences, 17(8), 1305. https://doi.org/10.3390/ijms17081305 Simulations were run using 5 models generated with IDPconfGen (Teixeira et al. (2022)) and 5 force fields: Force field Water model AMBER03WS TIP4P/2005s AMBER99SBWS TIP4P/2005s AMBER99SB-DISP a99SB-disp CHARMM36M TIP4P DESAMBER TIP4P-D Model03, model04 and model05 are included here. Model01,02 are in 10.5281/zenodo.15966816.