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Figure 5 | BMC Structural Biology

Figure 5

From: Structure of the dimeric N-glycosylated form of fungal β-N-acetylhexosaminidase revealed by computer modeling, vibrational spectroscopy, and biochemical studies

Figure 5

Binding energy of chitobiose during molecular dynamics. Chitobiose was docked into the active site of the homology model of the complete monomer, that was solvated in SPC water and refined by 20 ns of molecular dynamics in a NPT ensemble to equilibrate the homology structure. Behaviour of the substrate in the active site was monitored for 3 ns and the binding energy showed an average value of 447.1 kJ/mol in the time period of 1.6 ns to 3 ns.

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BMC Structural Biology

ISSN: 1472-6807

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