A microscopic view of protein solvation

Valère Lounnas, B. Montgomery Pettitt, L. Findsen, S. Subramaniam

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


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
Issue number18
StatePublished - 1992
Externally publishedYes

ASJC Scopus subject areas

  • General Engineering
  • Physical and Theoretical Chemistry


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