Properties of compatible solutes in aqueous solution.
We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules. Our results indicate that ectoine and hydroxyectoine are able to accumulate more water molecules than urea by a pronounced ordering due to hydrogen bonds. We have validated that the charging of the molecules is of main importance resulting in a well defined hydration sphere. The influence of a varying salt concentration is also investigated. Finally we present experimental results of a DPPC monolayer phase transition that validate our numerical findings.
Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster, D-48149 Münster, Germany. jens.smiatek@uni-muenster.de
Jens
J
Smiatek
Rakesh Kumar
RK
Harishchandra
Oliver
O
Rubner
Hans-Joachim
HJ
Galla
Andreas
A
Heuer
D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry; D000599:Amino Acids, Diamino / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D012996:Solutions; D013237:Stereoisomerism; D014508:Urea / Q000737:chemistry*; D014867:Water / Q000737:chemistry
D000599:Amino Acids, Diamino; D012996:Solutions; C121557:hydroxyectoine; D014867:Water; D015060:1,2-Dipalmitoylphosphatidylcholine; C045628:ectoine; D014508:Urea