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Prediction of Potency of Protease Inhibitors Using Free Energy Simulations with Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model
Reliable and robust prediction of binding affinity for drug molecules continues to be a daunting challenge. We have simulated the binding interactions and free energy of binding of nine protease inhibitors (PIs) with wild-type and various mutant proteases by performing GBSA simulations, in which eac...
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| Main Authors: | , , , , |
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| Formáid: | Artigo |
| Teanga: | Inglês |
| Foilsithe: |
2009
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| Ábhair: | |
| Rochtain Ar Líne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2860540/ https://ncbi.nlm.nih.gov/pubmed/19928916 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci900320p |
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