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Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies
The independent trajectory thermodynamic integration (IT-TI) approach (Lawrenz et. al J. Chem. Theory. Comput. 2009, 5:1106-1116(1)) for free energy calculations with distributed computing is employed to study two distinct cases of protein-ligand binding: first, the influenza surface protein N1 neur...
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| Main Authors: | , , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2011
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3146769/ https://ncbi.nlm.nih.gov/pubmed/21811708 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200230v |
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