Paper Citing NAMD - Abstract
Liu, Lan; Jalili, Nobar; Baergen, Alyson; Ng, Simon; Bailey, Justin; Derda, Ratmir; Klassen, John S.
Fluorine Bonding Enhances the Energetics of Protein-Lipid Binding in the Gas Phase
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 25:751-757, MAY 2014
This paper reports on the first experimental study of the energies of noncovalent fluorine bonding in a protein-ligand complex in the absence of solvent. Arrhenius parameters were measured for the dissociation of gaseous deprotonated ions of complexes of bovine beta-lactoglobulin (Lg), a model lipid-binding protein, and four fluorinated analogs of stearic acid (SA), which contained (X =) 13, 15, 17, or 21 fluorine atoms. In all cases, the activation energies (E-a) measured for the loss of neutral XF-SA from the (Lg + XF-SA)(7-) ions are larger than for SA. From the kinetic data, the average contribution of each > CF2 group to E-a was found to be similar to 1.1 kcal mol(-1), which is larger than the similar to 0.8 kcal mol(-1) value reported for > CH2 groups. Based on these results, it is proposed that fluorocarbon-protein interactions are inherently stronger (enthalpically) than the corresponding hydrocarbon interactions.
