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. Author manuscript; available in PMC: 2010 Aug 1.
Published in final edited form as: J Comput Chem. 2009 Aug;30(11):1701–1711. doi: 10.1002/jcc.21268

Figure 4.

Figure 4

Intermolecular hydrogen bonding structure between ligand and trypsin at the binding site, (a) Crystal structure of trypsin in complex with ligand A (PDBID 1BTY). (b) to (e) are representative snapshots from explicit-water molecular dynamics simulations of trypsin with ligand B to E, respectively.