“…To understand what the problem is and whether there are force fields capable of reliably modeling the intrinsic disorder of peptides such as
while also modeling their folding, either through interaction with other molecules or through self‐interactions leading to amyloid aggregation, she and her team performed several force field benchmark tests for both monomeric
194,195 and for amyloid aggregation
196–198 . This work has largely benefited from the work of others who have developed force fields better suited for IDPs,
199,200 and the current conclusion of the Strodel group is that Charmm36m
200 provides the best balance between representing the fully unfolded state of
,
195 modeling it is folding into α‐helical or β‐sheet structures in molecular interactions,
201,202 and reproducing kinetic and thermodynamic aspects of amyloid aggregation
196 …”