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Enthalpy-Entropy contributions to the potential of mean force of nanoscopic hydrophobic solutes

Entropic and enthalpic contributions to the hydrophobic interaction between nanoscopic hydrophobic solutes, modeled as graphene plates in water have been calculated using molecular dynamics simulations in isothermal-isobaric (NPT) ensemble and with free energy perturbation methodology. We find the s...

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Bibliografiske detaljer
Main Authors: Choudhury, Niharendu, Pettitt, B. Montgomery
Format: Artigo
Sprog:Inglês
Udgivet: 2006
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2538449/
https://ncbi.nlm.nih.gov/pubmed/16623532
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp056909r
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