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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. 24.

Fig. 24

Energetic profiles of MMP2 inhibition mechanism by SB-3CT using RPATH/constraint. 1: mass-weighted RMSD with 20 replicas; 2: mass-weight with 39 replicas; 3: combination of mass and additional weighting factor RMSD and with 20 replicas; 4: combination of mass and additional weighting factor RMSD and with 39 replicas.