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Trypsin-Ligand Binding Free Energies from Explicit and Implicit Solvent Simulations with Polarizable Potential

We have calculated the binding free energies of a series of benzamidine-like inhibitors to trypsin with a polarizable force field using both explicit and implicit solvent approaches. Free energy perturbation has been performed for the ligands in bulk water and in protein complex with molecular dynam...

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Detalles Bibliográficos
Autores principales: Jiao, Dian, Zhang, Jiajing, Duke, Robert E., Li, Guohui, Ren, Pengyu
Formato: Artigo
Lenguaje:Inglês
Publicado: 2009
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC2752704/
https://ncbi.nlm.nih.gov/pubmed/19399779
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21268
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