Assertion: fibril's structure | /r/HasProperty | replica exchange molecular
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text: 1b).3,17–20 Simulations were carried out with Langevin dynamics using CHARMM21 and the EEF1.1 force field based on the Gaussian solvent exclusion model22 which leaves the potential for further equilibration in full-explicit solvent models once a reliable structure has been identified.20,23 Replica exchange molecular dynamics,24 an enhanced sampling method to explore a much longer time scale than accessible to conventional molecular dynamics, was employed here as a means to predict native structures, by overcoming energy barriers and local minima.25 Results were validated with experimental data by comparing dihedral angles of glycine and alanine residues through Ramachandran plots (Fig.