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. Author manuscript; available in PMC: 2013 Mar 21.
Published in final edited form as: J Chem Theory Comput. 2012 Sep 27;8(12):5035–5051. doi: 10.1021/ct3006248

Fig. 25.

Fig. 25

SB-3CT ring opening approximate transition states from RPATH/constraint calculations: yellow: calculation with 20 replicas using mass-weighted RMSD, green: calculation with 39 replicas using mass-weighted RMSD, blue: calculation with 20 replicas using mass-weighted RMSD with additional weighting factors, red: calculation with 39 replicas using mass-weighted RMSD with additional weighting factors, gray: the TS obtained from ONIOM calculation inthe previous study. 76