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 the isothermal−isobaric (NPT) ensemble with free energy perturbation methodology. We find the...

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Veröffentlicht in:	The journal of physical chemistry. B 2006-04, Vol.110 (16), p.8459-8463
Hauptverfasser:	Choudhury, Niharendu, Pettitt, B. Montgomery
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Chemical Phenomena Chemistry, Physical Computer Simulation CONFIGURATION ENTHALPY Entropy Environmental Molecular Sciences Laboratory FREE ENERGY INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY PLATES Solubility SOLUTES Solutions SOLVENTS STABILITY Thermodynamics WATER Water - chemistry
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