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Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method with Flattening Potentials
To accelerate conformation sampling of slow dynamics from receptor or ligand, we introduced flattening potentials on selected bonded and nonbonded intramolec-ular interactions to the binding energy distribution analysis method (BEDAM) for calculating absolute binding free energies of protein-ligand...
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| Published in: | J Chem Inf Model |
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| Main Authors: | , , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6287956/ https://ncbi.nlm.nih.gov/pubmed/29927237 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00194 |
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