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The SAMPL4 hydration challenge: Evaluation of partial charge sets with explicit-water molecular dynamics simulations
We used blind predictions of the 47 hydration free energies in the SAMPL4 challenge to test multiple partial charges models in the context of explicit solvent free energy simulations with the GAFF force field. One of the partial charge models, IPolQ-Mod, is a fast continuum solvent-based implementat...
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| Huvudupphovsmän: | , , , |
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| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
2014
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| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4006311/ https://ncbi.nlm.nih.gov/pubmed/24477800 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-014-9714-6 |
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