Examining the Role of Hydrogen Bonding Interactions in the Substrate Specificity for the Loading Step of Polyketide Synthase Thioesterase Domains†

Biochemistry ◽  
2008 ◽  
Vol 47 (45) ◽  
pp. 11793-11803 ◽  
Author(s):  
Meng Wang ◽  
Christopher N. Boddy
Keyword(s):  
Hydrogen Bonding ◽  
Substrate Specificity ◽  
Polyketide Synthase ◽  
Hydrogen Bonding Interactions

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 Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5853
Author(s):  
Sulejman Skoko ◽  
Matteo Ambrosetti ◽  
Tommaso Giovannini ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Force Field ◽  
Absorption Spectra ◽  
Computational Study ◽  
Md Simulations ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

Role of Hydrogen Bonding Interactions in Directing One-Dimensional Thiol-Assisted Growth of Silver-Based Nanofibers

2005 ◽  
Vol 109 (15) ◽  
pp. 7251-7257 ◽  
Author(s):  
Emil Avier Hernandez ◽  
Bertina Posada ◽  
Roberto Irizarry ◽  
Miguel E. Castro
Keyword(s):  
Hydrogen Bonding ◽  
One Dimensional ◽  
Hydrogen Bonding Interactions

scholarly journals The role of π–π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds

2019 ◽  
Vol 75 (2) ◽  
pp. 178-188 ◽  
Author(s):  
Taraneh Hajiashrafi ◽  
Roghayeh Zekriazadeh ◽  
Keith J. Flanagan ◽  
Farnoush Kia ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Coordination Compounds ◽  
Spectroscopic Techniques ◽  
Stacking Interactions ◽  
X Ray Crystallography ◽  
Hydrogen Bonding Interactions ◽  
Π Stacking ◽  
Research Domain

The supramolecular chemistry of coordination compounds has become an important research domain of modern inorganic chemistry. Herein, six isostructural group IIB coordination compounds containing a 2-{[(2-methoxyphenyl)imino]methyl}phenol ligand, namely dichloridobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)zinc(II), [ZnCl2(C28H26N2O4)], 1, diiodidobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)zinc(II), [ZnI2(C28H26N2O4)], 2, dibromidobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)cadmium(II), [CdBr2(C28H26N2O4)], 3, diiodidobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)cadmium(II), [CdI2(C28H26N2O4)], 4, dichloridobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)mercury(II), [HgCl2(C28H26N2O4)], 5, and diiodidobis(2-{(E)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-κO)mercury(II), [HgI2(C28H26N2O4)], 6, were synthesized and characterized by X-ray crystallography and spectroscopic techniques. All six compounds exhibit an infinite one-dimensional ladder in the solid state governed by the formation of hydrogen-bonding and π–π stacking interactions. The crystal structures of these compounds were studied using geometrical and Hirshfeld surface analyses. They have also been studied using M06-2X/def2-TZVP calculations and Bader's theory of `atoms in molecules'. The energies associated with the interactions, including the contribution of the different forces, have been evaluated. In general, the π–π stacking interactions are stronger than those reported for conventional π–π complexes, which is attributed to the influence of the metal coordination, which is stronger for Zn than either Cd or Hg. The results reported herein might be useful for understanding the solid-state architecture of metal-containing materials that contain M II X 2 subunits and aromatic organic ligands.

scholarly journals catena-Poly[[dichloridomercury(II)]-N′-nicotinoylnicotinohydrazide]

2012 ◽  
Vol 68 (4) ◽  
pp. m367-m367 ◽  
Author(s):  
Teng Ma ◽  
Yuanlu Wang ◽  
Fengliang Wang ◽  
Fei Li
Keyword(s):  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Chloride Ions ◽  
Title Complex ◽  
Tetrahedral Geometry ◽  
Distorted Tetrahedral Geometry ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Polymeric Chains

The title complex, [HgCl2(C12H10N4O2)]n, is composed of one HgIIion, one nnh ligand (nnh =N′-nicotinoylnicotinohydrazide) and two coordinated chloride ions. The HgIIion shows a distorted tetrahedral geometry, being surrounded by two N atoms from two nnh ligands and two chloride ions. Due to the bridging role of nnh, the HgIIatoms are connected into polymeric chains along thecaxis, which are further interlinkedviaN—H...O and C—H...Cl hydrogen-bonding interactions, forming a three-dimensional network.

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