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Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulations
BACKGROUND: The accurate prediction of enzyme-substrate interaction energies is one of the major challenges in computational biology. This study describes the improvement of protein-ligand binding energy prediction by incorporating protein flexibility through the use of molecular dynamics (MD) simul...
| Autores principales: | , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
BioMed Central
2003
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC154089/ https://www.ncbi.nlm.nih.gov/pubmed/12675950 http://dx.doi.org/10.1186/1472-6807-3-2 |