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. Author manuscript; available in PMC: 2022 Jul 20.
Published in final edited form as: J Chem Theory Comput. 2022 Apr 6;18(5):3231–3238. doi: 10.1021/acs.jctc.2c00058

FIG. 3: Chiral transitions in (Aib)9.

FIG. 3:

ζ time series for (a) unbiased MD, and (b) SPIB augmented metadynamics. Multiple back and forth transitions were captured in SPIB metadynamics compared to unbiased MD. (c) Free energy along OP ζ highlighting R,rlrrl, llrlr, L metastable states showing similar free energy for L and R, (d) free energy along 2-d RC for time delay, Δt = 0.3ns, (e) converged state labels, and (f) previously used27 expertise-based RC ζ projected on the 2-d RC generated by SPIB.