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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...

पूर्ण विवरण

में बचाया:
ग्रंथसूची विवरण
मुख्य लेखकों: Jiao, Dian, Zhang, Jiajing, Duke, Robert E., Li, Guohui, Ren, Pengyu
स्वरूप: Artigo
भाषा:Inglês
प्रकाशित: 2009
विषय:
ऑनलाइन पहुंच: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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