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. Author manuscript; available in PMC: 2021 Jun 16.
Published in final edited form as: J Comput Aided Mol Des. 2019 Nov 28;34(2):163–177. doi: 10.1007/s10822-019-00249-1

Fig. 7.

Fig. 7

Interactions occurring in the BACE_18 active site between the ligand and the aspartyl dyad Asp32/Asp228 at the end of 14 ns of MD simulations. The protonation states of the four complexes were held fixed during MD. A) BACE_18 with protonated Asp32 and deprotonated Asp228 (32p1, 228 d1), B) BACE_18 with deprotonated Asp32 and deprotonated Asp228 (32d, 228d), C) BACE_18 with protonated Asp32 and protonated Asp228 (32p1, 228p1), and D) BACE_18 with protonated Asp32 and protonated Asp228 (32p2, 228p2). C and D are different by the orientation of the hydrogens and the oxygen (OD2) of the carboxyl group on their Asp32 and Asp228. The calculated distances are in Å. More details about the specific atoms involved in the labeled hydrogen bond interactions are reported in Table S6.