Entropy and Free Energy of a Mobile Loop Based on the Crystal Structures of the Free and Bound Proteins
A mobile loop changes its conformation from “open” (free enzyme) to “closed” upon ligand binding. The difference in the Helmholtz free energy, ΔFloop between these states sheds light on the mechanism of binding. With our “hypothetical scanning molecular dynamics” (HSMD-TI) method ΔFloop = Ffree − Fb...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2010-08-01
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| Series: | Entropy |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1099-4300/12/8/1946/ |