Digital nets conformational sampling (DNCS) - an enhanced sampling technique to explore the conformational space of intrinsically disordered peptides.

We propose digital nets conformational sampling (DNCS) - an enhanced sampling technique to explore the conformational ensembles of peptides, especially intrinsically disordered peptides (IDPs). The DNCS algorithm relies on generating history-dependent samples of dihedral variables using bitwise XOR operations and binary angle measurements (BAM). The algorithm was initially studied using met-enkephalin, a highly elusive neuropeptide.