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Hydrogen bond
About: Hydrogen bond is a research topic. Over the lifetime, 57701 publications have been published within this topic receiving 1306326 citations.
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258 citations
TL;DR: Ab initio molecular dynamics simulations have been performed for the first time on the room-temperature organic ionic liquid dimethyl imidazolium chloride using density functional theory to suggest ways in which the classical potentials may be improved.
Abstract: Ab initio molecular dynamics simulations have been performed for the first time on the room-temperature organic ionic liquid dimethyl imidazolium chloride [DMIM][Cl] using density functional theory. The aim is to compare the local liquid structure with both that obtained from two different classical force fields and from neutron scattering experiments. The local structure around the cation shows significant differences compared to both the classical calculations and the neutron results. In particular, and unlike in the gas-phase ion pair, chloride ions tend to be located near a ring C-H proton in a position suggesting hydrogen bonding. The results are used to suggest ways in which the classical potentials may be improved.
258 citations
TL;DR: The specific binding sites of Hofmeister ions with an uncharged 600-residue elastin-like polypeptide, (VPGVG)(120), were elucidated using a combination of NMR and thermodynamic measurements along with molecular dynamics simulations and provide new insights into the mechanism of peptide-anion interactions.
Abstract: The specific binding sites of Hofmeister ions with an uncharged 600-residue elastin-like polypeptide, (VPGVG)120, were elucidated using a combination of NMR and thermodynamic measurements along with molecular dynamics simulations. It was found that the large soft anions such as SCN– and I– interact with the polypeptide backbone via a hybrid binding site that consists of the amide nitrogen and the adjacent α-carbon. The hydrocarbon groups at these sites bear a slight positive charge, which enhances anion binding without disrupting specific hydrogen bonds to water molecules. The hydrophobic side chains do not contribute significantly to anion binding or the corresponding salting-in behavior of the biopolymer. Cl– binds far more weakly to the amide nitrogen/α-carbon binding site, while SO42– is repelled from both the backbone and hydrophobic side chains of the polypeptide. The Na+ counterions are also repelled from the polypeptide. The identification of these molecular-level binding sites provides new insigh...
258 citations
TL;DR: In this paper, the authors show that the van der Waals radii of a carbon atom with at least one hydrogen atom attached to it and an oxygen atom have not been noted.
Abstract: OVER the past ten years, numerous examples of ‘short’ intermolecular distances between a carbon atom with at least one hydrogen atom attached to it and an oxygen atom have appeared in papers on the crystal structures of organic molecules By ‘short’ it is meant that the intermolecular distance is considerably less than the sum of the van der Waals radii for the atoms or groups concerned In practically all cases, the significance of these interactions has not been noted
257 citations
TL;DR: Hydrogen-bond donation from water to the backbone carbonyl oxygen atoms lining the pore interior has a dual effect: it provides a coordination of water molecules well suited both to proton hydration and to high proton mobility, and it facilitates the slower reorientation or turn step of the Grotthuss mechanism.
257 citations