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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...

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Bibliografiska uppgifter
I publikationen:J Chem Theory Comput
Huvudupphovsmän: Gao, Kaifu, Yin, Jian, Henriksen, Niel M., Fenley, Andrew T., Gilson, Michael K.
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2015
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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