scholarly journals Unraveling the contributions of hydrogen-bonding interactions to the activity of native and non-native ligands in the quorum-sensing receptor LasR

2015 ◽  
Vol 13 (5) ◽  
pp. 1453-1462 ◽  
Author(s):  
Joseph P. Gerdt ◽  
Christine E. McInnis ◽  
Trevor L. Schell ◽  
Helen E. Blackwell
Keyword(s):  
Hydrogen Bonding ◽  
Quorum Sensing ◽  
Receptor Activation ◽  
Synthetic Analogues ◽  
Hydrogen Bonding Interactions ◽  
Polar Interactions ◽  
Native Ligand

Systematic analyses of mutant LasR quorum-sensing receptors with its native ligand and a suite of synthetic analogues reveal the importance of specific polar interactions for native receptor activation.

The unique functional role of the C–H⋯S hydrogen bond in the substrate specificity and enzyme catalysis of type 1 methionine aminopeptidase

2016 ◽  
Vol 12 (8) ◽  
pp. 2408-2416 ◽  
Author(s):  
Ravikumar Reddi ◽  
Kiran Kumar Singarapu ◽  
Debnath Pal ◽  
Anthony Addlagatta
Keyword(s):  
Hydrogen Bonding ◽  
Enzyme Catalysis ◽  
Functional Role ◽  
Methionine Aminopeptidase ◽  
Recognition Specificity ◽  
Hydrogen Bonding Interactions ◽  
Polar Interactions ◽  
Aminopeptidase P

Unique C–H⋯S hydrogen bonding interactions allow nature to attain recognition specificity between molecular interfaces where there is no apparent scope for classical hydrogen bonding or polar interactions.

scholarly journals The Effect of Deuteration on the H2 Receptor Histamine Binding Profile: A Computational Insight into Modified Hydrogen Bonding Interactions

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 6017
Author(s):  
Lucija Hok ◽  
Janez Mavri ◽  
Robert Vianello
Keyword(s):  
Hydrogen Bonding ◽  
Binding Energy ◽  
Binding Free Energy ◽  
Receptor Activation ◽  
Dynamics Simulation ◽  
Computational Techniques ◽  
Aqueous Environment ◽  
Total Binding Energy ◽  
H2 Receptor ◽  
Hydrogen Bonding Interactions

We used a range of computational techniques to reveal an increased histamine affinity for its H2 receptor upon deuteration, which was interpreted through altered hydrogen bonding interactions within the receptor and the aqueous environment preceding the binding. Molecular docking identified the area between third and fifth transmembrane α-helices as the likely binding pocket for several histamine poses, with the most favorable binding energy of −7.4 kcal mol−1 closely matching the experimental value of −5.9 kcal mol−1. The subsequent molecular dynamics simulation and MM-GBSA analysis recognized Asp98 as the most dominant residue, accounting for 40% of the total binding energy, established through a persistent hydrogen bonding with the histamine −NH3+ group, the latter further held in place through the N–H∙∙∙O hydrogen bonding with Tyr250. Unlike earlier literature proposals, the important role of Thr190 is not evident in hydrogen bonds through its −OH group, but rather in the C–H∙∙∙π contacts with the imidazole ring, while its former moiety is constantly engaged in the hydrogen bonding with Asp186. Lastly, quantum-chemical calculations within the receptor cluster model and utilizing the empirical quantization of the ionizable X–H bonds (X = N, O, S), supported the deuteration-induced affinity increase, with the calculated difference in the binding free energy of −0.85 kcal mol−1, being in excellent agreement with an experimental value of −0.75 kcal mol−1, thus confirming the relevance of hydrogen bonding for the H2 receptor activation.

scholarly journals Screening of Hydrogen Bonding Interactions by a Single Layer Graphene

2021 ◽  
Author(s):  
Babu Gaire ◽  
Saranshu Singla ◽  
Ali Dhinojwala
Keyword(s):  
Hydrogen Bonding ◽  
Flexible Electronics ◽  
Single Layer ◽  
Solid Substrate ◽  
Single Layer Graphene ◽  
Acid Base ◽  
Similar Frequency ◽  
Layer Graphene ◽  
Hydrogen Bonding Interactions ◽  
Polar Interactions

<p>A single layer of graphene when transferred to a solid substrate has the ability to screen or transmit interactions from the underlying substrate, which has direct consequences in applications of this 2D material to flexible electronics and sensors. Previous reports using a multitude of techniques present contradictory views on graphene’s ability to screen or transmit van der Waals (vdW) and polar interactions. In the present study, we use interface-sensitive spectroscopy to demonstrate that a single layer graphene is opaque to hydrogen bonding interactions (a subset of acid-base interactions), answering a question that has remained unresolved for a decade. Similar frequency shifts of sapphire hydroxyl (OH) for graphene-coated sapphire in contact with air and polydimethylsiloxane (PDMS) demonstrate the insensitivity of sapphire OH to PDMS. The screening ability of graphene is also evident in the smaller magnitude of this frequency shift for graphene-coated sapphire in comparison to that for bare sapphire. The screening of acid-base interactions by a single layer graphene results in the significant reduction of adhesion hysteresis for PDMS lens on graphene-coated substrates (sapphire and silicon wafer, SiO2/Si) than bare substrates. Our</p> <p>results have implications in the use of PDMS stamps to transfer graphene to other substrates eliminating the need for a wet-transfer process</p>

scholarly journals Screening of Hydrogen Bonding Interactions by a Single Layer Graphene

2021 ◽  
Author(s):  
Babu Gaire ◽  
Saranshu Singla ◽  
Ali Dhinojwala
Keyword(s):  
Hydrogen Bonding ◽  
Flexible Electronics ◽  
Single Layer ◽  
Solid Substrate ◽  
Single Layer Graphene ◽  
Acid Base ◽  
Similar Frequency ◽  
Layer Graphene ◽  
Hydrogen Bonding Interactions ◽  
Polar Interactions

<p>A single layer of graphene when transferred to a solid substrate has the ability to screen or transmit interactions from the underlying substrate, which has direct consequences in applications of this 2D material to flexible electronics and sensors. Previous reports using a multitude of techniques present contradictory views on graphene’s ability to screen or transmit van der Waals (vdW) and polar interactions. In the present study, we use interface-sensitive spectroscopy to demonstrate that a single layer graphene is opaque to hydrogen bonding interactions (a subset of acid-base interactions), answering a question that has remained unresolved for a decade. Similar frequency shifts of sapphire hydroxyl (OH) for graphene-coated sapphire in contact with air and polydimethylsiloxane (PDMS) demonstrate the insensitivity of sapphire OH to PDMS. The screening ability of graphene is also evident in the smaller magnitude of this frequency shift for graphene-coated sapphire in comparison to that for bare sapphire. The screening of acid-base interactions by a single layer graphene results in the significant reduction of adhesion hysteresis for PDMS lens on graphene-coated substrates (sapphire and silicon wafer, SiO2/Si) than bare substrates. Our</p> <p>results have implications in the use of PDMS stamps to transfer graphene to other substrates eliminating the need for a wet-transfer process</p>

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

scholarly journals Circular linkage of intramolecular multi-hydrogen bonding frameworks through nucleophilic substitutions of β-dicarbonyls onto cyanuric chloride and subsequent tautomerisation

RSC Advances ◽  
2020 ◽  
Vol 10 (64) ◽  
pp. 39033-39036
Author(s):  
Ayano Awatani ◽  
Masaaki Suzuki
Keyword(s):  
Hydrogen Bonding ◽  
Cyanuric Chloride ◽  
Nucleophilic Substitutions ◽  
Hydrogen Bonding Interactions ◽  
Triazine Derivatives

Triply β-dicarbonyl-embedded 1,3,5-triazine derivatives result in formation of circular linkage of resonance-assisted hydrogen bonding interactions, which can be regarded as well-delocalized resonance hybrids.

Selective Hydrogen Bonding Controls Temperature Response of Layer-by-Layer Upper Critical Solution Temperature Micellar Assemblies

Soft Matter ◽  
2021 ◽  
Author(s):  
Aliaksei Aliakseyeu ◽  
Victoria Albright ◽  
Danielle Yarbrough ◽  
Samantha Hernandez ◽  
Qing Zhou ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Methacrylic Acid ◽  
Temperature Response ◽  
Solution Temperature ◽  
Layer By Layer ◽  
Critical Solution Temperature ◽  
Hydrogen Bonding Interactions ◽  
Upper Critical Solution Temperature ◽  
Lbl Films

This work establishes a correlation between the selectivity of hydrogen-bonding interactions and the functionality of micelle-containing layer-by-layer (LbL) assemblies. Specifically, we explore LbL films formed by assembly of poly(methacrylic acid)...

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