Differences in hydration structure near hydrophobic and hydrophilic amino acids

Teresa Head-Gordon, Jon M. Sorenson, Alexander Pertsemlidis, Robert M. Glaeser

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

We use molecular dynamics to simulate recent neutron scattering experiments on aqueous solutions of N-acetyl-leucine-amide and N-acetyl- glutamine-amide, and break down the total scattering function into contributions from solute-solute, solute-water, water-water, and intramolecular correlations. We show that the shift of the main diffraction peak to smaller angle that is observed for leucine, but not for glutamine, is attributable primarily to alterations in water-water correlations relative to bulk. The perturbation of the water hydrogen-bonded network extends roughly two solvation layers from the hydrophobic side chain surface, and is characterized by a distribution of hydrogen bonded ring sizes that are more planar and are dominated by pentagons in particular than those near the hydrophilic side chain. The different structural organization of water near the hydrophobic solute that gives rise to the inward shift in the main neutron diffraction peak under ambient conditions may also provide insight into the same directional shift for pure liquid water as it is cooled and supercooled.

Original languageEnglish (US)
Pages (from-to)2106-2115
Number of pages10
JournalBiophysical Journal
Volume73
Issue number4
StatePublished - Oct 1997
Externally publishedYes

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Amino Acids
Water
Glutamine
Amides
Leucine
Hydrogen
Neutron Diffraction
Neutrons
Molecular Dynamics Simulation

ASJC Scopus subject areas

  • Biophysics

Cite this

Head-Gordon, T., Sorenson, J. M., Pertsemlidis, A., & Glaeser, R. M. (1997). Differences in hydration structure near hydrophobic and hydrophilic amino acids. Biophysical Journal, 73(4), 2106-2115.

Differences in hydration structure near hydrophobic and hydrophilic amino acids. / Head-Gordon, Teresa; Sorenson, Jon M.; Pertsemlidis, Alexander; Glaeser, Robert M.

In: Biophysical Journal, Vol. 73, No. 4, 10.1997, p. 2106-2115.

Research output: Contribution to journalArticle

Head-Gordon, T, Sorenson, JM, Pertsemlidis, A & Glaeser, RM 1997, 'Differences in hydration structure near hydrophobic and hydrophilic amino acids', Biophysical Journal, vol. 73, no. 4, pp. 2106-2115.
Head-Gordon, Teresa ; Sorenson, Jon M. ; Pertsemlidis, Alexander ; Glaeser, Robert M. / Differences in hydration structure near hydrophobic and hydrophilic amino acids. In: Biophysical Journal. 1997 ; Vol. 73, No. 4. pp. 2106-2115.
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