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Binding Enthalpy Calculations for a Neutral Host-Guest Pair Yield Widely Divergent Salt Effects across Water Models
[Image: see text] Dissolved salts are a part of the physiological milieu and can significantly influence the kinetics and thermodynamics of varied biomolecular processes, such as binding and catalysis, so it is important for molecular simulations to reliably describe their effects. The present study...
Sparad:
| I publikationen: | J Chem Theory Comput |
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| Huvudupphovsmän: | , , , , |
| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
2015
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| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4668924/ https://ncbi.nlm.nih.gov/pubmed/26574247 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00676 |
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