First principles-based calculations of free energy of binding: application to ligand binding in a self-assembling superstructure
The accurate prediction of ligand binding affinities to a protein remains a desirable goal of computational biochemistry. Many available methods use molecular mechanics (MM) to describe the system, however, MM force fields cannot fully describe the complex interactions involved in binding, specifica...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
2011-03-16.
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| Subjects: | |
| Online Access: | Get fulltext |