Combined Electrostatics and Hydrogen Bonding Determine Intermolecular Interactions Between Polyphosphoinositides

Combined electrostatics and hydrogen bonding determine intermolecular interactions between polyphosphoinositides.

Membrane lipids are active contributors to cell function as key mediators in signaling pathways controlling cell functions including inflammation, apoptosis, migration, and proliferation. Recent work on multimolecular lipid structures suggests a critical role for lipid organization in regulating the function of both lipids and proteins. Of particular interest in this context are the polyphospho...

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...

Hydrogen-bonding interactions between [BMIM][BF4] and acetonitrile.

In this work, the interactions between a representative imidazolium-based ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) and acetonitrile (CH3CN) were investigated in detail using attenuated total reflection infrared spectroscopy (ATR-IR), hydrogen nuclear magnetic resonance ((1)H NMR), and density functional theory calculations. The main conclusions are: (1) a number ...

Does the recent IUPAC definition on hydrogen bonding lead to new intermolecular interactions?

Hydrogen bonding interaction is one of the most important intermolecular interactions. This interaction has been known almost for a century, but it is popular only after the work of Pauling, who was the first to give a definition of the hydrogen bond. According to Pauling, ‘under certain conditions an atom of hydrogen is attracted by rather strong forces to two atoms, instead of only one, so th...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid