Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies
Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with w...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
2013.
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| Subjects: | |
| Online Access: | Get fulltext |