Potential of mean force between two hydrophobic solutes in water

التفاصيل البيبلوغرافية
العنوان: Potential of mean force between two hydrophobic solutes in water
المؤلفون: Ken A. Dill, Noel T. Southall
المصدر: Biophysical chemistry.
سنة النشر: 2002
مصطلحات موضوعية: Chemistry, Organic Chemistry, Enthalpy, Monte Carlo method, Biophysics, Thermodynamics, Water, Biochemistry, Hydrophobic effect, Solubility, Computational chemistry, Pairing, Thermal, Molecule, Potential of mean force, Solvophobic, Monte Carlo Method
الوصف: We study the potential of mean force between two nonpolar solutes in the Mercedes Benz model of water. Using NPT Monte Carlo simulations, we find that the solute size determines the relative preference of two solute molecules to come into contact ('contact minimum') or to be separated by a single layer of water ('solvent-separated minimum'). Larger solutes more strongly prefer the contacting state, while smaller solutes have more tendency to become solvent-separated, particularly in cold water. The thermal driving forces oscillate with solute separation. Contacts are stabilized by entropy, whereas solvent-separated solute pairing is stabilized by enthalpy. The free energy of interaction for small solutes is well-approximated by scaled-particle theory.
تدمد: 0301-4622
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a12d5e6f7326261da83cc40f78e2832Test
https://pubmed.ncbi.nlm.nih.gov/12488009Test
حقوق: CLOSED
رقم الانضمام: edsair.doi.dedup.....3a12d5e6f7326261da83cc40f78e2832
قاعدة البيانات: OpenAIRE