A microscopic view of protein solvation

Valère Lounnas, Bernard Pettitt, L. Findsen, S. Subramaniam

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

Because of difficulties associated with experimental measurement techniques, the distribution of water density around many proteins is not well-resolved. We present, in this paper, a molecular dynamics approach to the general problem of comparing the instantaneous vs average view of protein hydration via a 150-ps simulation of metmyoglobin in an explicit aqueous environment. Densities as a function of position for both water and myoglobin were computed by time-averaging the volume fraction occupied at different positions in space. The picture so obtained challenges the view of hydration taken from accessible surface features related to the average structure. A detailed picture of protein hydration is given that includes significant surface penetration and transient channels, in conjunction with the accepted concepts of a tightly bound partial layer of water on the surface near charged groups.

Original languageEnglish (US)
Pages (from-to)7157-7159
Number of pages3
JournalJournal of Physical Chemistry
Volume96
Issue number18
StatePublished - 1992
Externally publishedYes

Fingerprint

Solvation
Hydration
solvation
hydration
proteins
Proteins
Water
Metmyoglobin
water
myoglobin
Myoglobin
Molecular dynamics
Volume fraction
penetration
molecular dynamics
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Lounnas, V., Pettitt, B., Findsen, L., & Subramaniam, S. (1992). A microscopic view of protein solvation. Journal of Physical Chemistry, 96(18), 7157-7159.

A microscopic view of protein solvation. / Lounnas, Valère; Pettitt, Bernard; Findsen, L.; Subramaniam, S.

In: Journal of Physical Chemistry, Vol. 96, No. 18, 1992, p. 7157-7159.

Research output: Contribution to journalArticle

Lounnas, V, Pettitt, B, Findsen, L & Subramaniam, S 1992, 'A microscopic view of protein solvation', Journal of Physical Chemistry, vol. 96, no. 18, pp. 7157-7159.
Lounnas V, Pettitt B, Findsen L, Subramaniam S. A microscopic view of protein solvation. Journal of Physical Chemistry. 1992;96(18):7157-7159.
Lounnas, Valère ; Pettitt, Bernard ; Findsen, L. ; Subramaniam, S. / A microscopic view of protein solvation. In: Journal of Physical Chemistry. 1992 ; Vol. 96, No. 18. pp. 7157-7159.
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