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Surveying implicit solvent models for estimating small molecule absolute hydration free energies
Implicit solvent models are powerful tools in accounting for the aqueous environment at a fraction of the computational expense of explicit solvent representations. Here, we compare the ability of common implicit solvent models (TC, OBC, OBC2, GBMV, GBMV2, GBSW, GBSW/MS, GBSW/MS2 and FACTS) to repro...
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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/PMC3142295/ https://ncbi.nlm.nih.gov/pubmed/21735452 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21876 |
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