AcceptorAcceptorsMoleculesAcidityAtomsHydrophobicCarbonyl oxygenOrganicInteractionsCatalystsProtonMoleculeHalogenAminoPolarProteinsCompoundsOxygenMolecularConstantsMoietyStrongerReactionsWeakDistancesCoordinationPeptideInterfacesSitesGroupsStudyStrongStructurePairEffectCasesMeansPossiblySingleAdditionTypeHigh
Acceptor17
- The binding of donor-acceptor Stenhouse adducts (DASAs) bearing hydrogen-bond recognition groups by Hamilton-type receptors significantly influenced their photoswitching properties by altering thermal barriers to isomerization. (chalmers.se)
- The driving force for reversible solid transitions appears to be the formation of hydrogen bonds between the guest and an unsatisfied hydrogen bond acceptor, which is a lone pair of the urea oxygen. (unair.ac.id)
- The Hydrogen Bond Donor-Acceptor (HBDA) calculates atomic hydrogen bond donor and acceptor inclination. (chemaxon.com)
- For more information regarding this plugin, see Hydrogen Bond Donor-Acceptor Plugin . (chemaxon.com)
- Calculates molecular hydrogen bond acceptor multiplicity (the sum of atomic multiplicities). (chemaxon.com)
- Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. (irbbarcelona.org)
- The suitability of the GMIPp energy functional as a fast, efficient method for estimating the hydrogen-bond donor and acceptor propensities of a wide variety of organic compounds is examined. (irbbarcelona.org)
- Herein, we report a new donor-acceptor system for photo-induced proton-coupled electron transfer (PCET) that leverages an azo linkage as the proton-sensitive component and anthracene as a photo-trigger. (rsc.org)
- Metal aqua-ions may act as excellent, readily available hydrogen bond donors with limited acceptor properties. (iucr.org)
- Which column in the psf specifies donor/acceptor status? (charmm.org)
- so in the example below, one always read along a row with a donor index followed by an acceptor index, donor then acceptor kind of fashion. (charmm.org)
- so atom 1 and 5, 2 and 1, 3 and 1 are examples of donor/acceptor pairs? (charmm.org)
- Add DONOr and ACCEptor statements as needed to your RTF and regenerate the PSF - do not play directly with the PSF. (charmm.org)
- A) Types of hydrogen bonds depending on donor-acceptor distance. (vectorsjournal.org)
- The results illustrate how a protein structure will adapt in different ways to avoid the presence of an unsatisfied hydrogen bond donor or acceptor. (rcsb.org)
- The most important features considering the 11β-HSD2 selectivity seem to be the hydrogen bond acceptor feature that could interact with the Ser310 and the hydrogen bond donor feature next to it. (helsinki.fi)
- We demonstrate that passive membrane permeability can also be conferred by masking the amide hydrogen bond acceptor (>C = O) through a thioamide substitution (>C = S). The membrane permeability is a consequence of the lower desolvation penalty of the macrocycle resulting from a concerted effect of conformational restriction, local desolvation of the thioamide bond, and solvent shielding of the amide NH groups. (bvsalud.org)
Acceptors7
- Comparison of the GMIPp values is made with two experimental hydrogen-bond scales: i) the hydrogen-bond basicity scale for N-heteroaromatics in carbon tetrachloride, and ii) the hydrogen-bond acidities for NH/OH donors and hydrogen-bond basicities of N/O acceptors determined in 1,1,1-trichloroethane. (irbbarcelona.org)
- In these cases, catalysis with hydrogen-bond donors is an attractive strategy since the anionic tetrahedral intermediates are better hydrogen-bond acceptors than the starting compound. (wikipedia.org)
- Electron bifurcation moves electrons from a two-electron donor to reduce two spatially separated one-electron acceptors. (rsc.org)
- In the design of supramolecular complexes, a well known and effective strategy is the matching of suitable hydrogen bond donors and acceptors (Wuest, 2005). (iucr.org)
- C and G pair well together because their hydrogen bond donors and acceptors fit together almost like a puzzle piece. (khanacademy.org)
- Both of the models consisted of six features (hydrogen bond acceptors, hydrogen bond donor and hydrophobic feature) besides the exclusion volumes. (helsinki.fi)
- Reactions in which electrons tunnel long distances from donors (D) to acceptors (A) pervade solid-state physics, chemistry and biology. (aps.org)
Molecules3
- In biological systems, hydrogen bonding plays a key role in many enzymatic reactions, both in orienting the substrate molecules and lowering barriers to reaction. (wikipedia.org)
- However, high dilutions with water can result in a disruption of the supramolecular structure of NADES as water molecules will compete with NADES components for hydrogen bonding. (frontiersin.org)
- Squaramide (pictured) and its derivatives are rigid planar molecules used as strong hydrogen-bond donors. (chemistryviews.org)
Acidity1
- Rates of electron-proton transfer within the H-bonded exciplexes are evaluated using the free energy correlation with donor's H-bonding acidity. (rsc.org)
Atoms4
- This is in part because the introduced serines are all within alpha-helices and at congested sites can avoid steric clashes with surrounding atoms by making a hydrogen bond to a backbone carbonyl oxygen in the preceding turn of the helix. (rcsb.org)
- In addition to amide hydrogen bonds and the hydrophobic effect, interactions involving π-bonded sp2 atoms of amides, aromatics, and other groups occur in protein self-assembly processes including folding, oligomerization, and condensate formation. (bvsalud.org)
- Previous analysis of thermodynamic coefficients quantifying net-favorable interactions of amide compounds with other amides and aromatics revealed that interactions of amide sp2O with amide sp2N unified atoms (presumably Câ O···H-N hydrogen bonds) and amide/aromatic sp2C (lone pair π, n-π*) are particularly favorable. (bvsalud.org)
- These findings are relevant for interactions involving π-bonded sp2 atoms in protein processes. (bvsalud.org)
Hydrophobic1
- This structure provides CPEs with interacting driving forces of conjugated polymers (pi-pi stacking and hydrophobic interactions) and of polyelectrolytes, such as coordination through electrostatic forces and hydrogen bonding (H-bonding). (utupub.fi)
Carbonyl oxygen1
- Therefore, the formally negative oxygen engages in a much stronger hydrogen bond than the starting carbonyl oxygen because of its increased negative charge. (wikipedia.org)
Organic4
- Hydrogen-bond catalysis is a type of organocatalysis that relies on use of hydrogen bonding interactions to accelerate and control organic reactions. (wikipedia.org)
- New reactions catalyzed by hydrogen-bond donors are being discovered at an increasing pace, including asymmetric variants of common organic reactions useful for synthesis, such as aldol additions, Diels-Alder cycloadditions and Mannich reactions. (wikipedia.org)
- Alcohols - organic analog of water Hydrogen bond donor O-Hd+. (powershow.com)
- Organic decomposition of sulfur compounds in sewers, barns, liquid manure pits, ships' holds, and sulfur springs also produces hydrogen sulfide. (medscape.com)
Interactions2
- NADES media primarily depends on the intermolecular interactions (hydrogen bonding) among their components to form a eutectic mixture with a much lower final melting point than its individual components. (frontiersin.org)
- The team attributes this to hydrogen-bond interactions between lactose and the squaramide derivative. (chemistryviews.org)
Catalysts1
- Hydrogen-bonding catalysts are often simple to make, relatively robust, and can be synthesized in high enantiomeric purity. (wikipedia.org)
Proton2
- Concepts for the thermodynamically challenging synthesis of weak N-H bonds by photoinduced proton coupled electron transfer are explored. (rsc.org)
- In these cases, hydrogen sulfide is created by mixing household chemicals (eg, an acidic detergent such as a toilet bowl cleaner, which acts as a proton donor, and a sulfur source such as a pesticide or bath salts), leading to the terms detergent suicide and chemical suicide. (medscape.com)
Molecule3
- In all cases, the close association of the catalyst molecule to substrate also makes hydrogen-bond catalysis a powerful method of inducing enantioselectivity. (wikipedia.org)
- Also, a pyrimidine is always H bonded to a purine so that the diameter/width of the DNA molecule is consistent throughout the molecule. (khanacademy.org)
- In the most extreme case, Val 149-->Thr, which is also the most destabilizing variant (delta delta G = 2.8 kcal/mol), a water molecule is incorporated in the mutant structure in order to provide a hydrogen-bonding partner. (rcsb.org)
Halogen2
- Halogen bonding with the electrophilic iodide in pentafluoroiodobenzene can also drive absorption by the host to give a well-ordered host:guest complex. (unair.ac.id)
- Before removing cruft from old hydrogen/halogen-bond code. (github.com)
Amino1
- They are the reversible imine formation, the internal resonance assisted Hydrogen Bonding (RAHB) and the additional hydrogen bonds between the amino acids and the heterocylic moiety of the pendant groups. (scirp.org)
Polar1
Proteins1
Compounds1
- The statistical analysis of the results reveals that the GMIP functional, which combines electrostatic and steric energy components, predicts with reasonable accuracy and computational efficiency the hydrogen-bond strength for a wide variety of compounds. (irbbarcelona.org)
Oxygen1
Molecular1
- The mol-ecules are linked through O-H⋯O and N-H⋯O hydrogen-bonding inter-actions, forming a three-dimensional supra-molecular network. (iucr.org)
Constants2
- The fundamental, overtone and combination bands involving the donor OH libration and stretching motions were observed in order to extract relevant anharmonicity constants. (goettingen-research-online.de)
- Time constants of the oxidation process have been determined, revealing that the formation process of the B-O bond is very fast and within minutes in h -BN. (osti.gov)
Moiety1
- Hydrogen sulfide forms a complex bond to the ferric moiety causing inhibition of mitochondrial cytochrome oxidase (iron-containing protein), thereby arresting aerobic metabolism in an effect similar to cyanide toxicity. (medscape.com)
Reactions2
- Catalytic amounts of hydrogen-bond donors can promote reactions through a variety of different mechanisms. (wikipedia.org)
- With more detailed studies of structure and mechanism in the future, hydrogen-bond catalysis has great potential for enabling new, efficient, selective reactions and promising applications in asymmetric synthesis. (wikipedia.org)
Weak1
- The results revealed that α -lipoic acid mainly interacted with N-vinyl caprolactam (NVCL) by weak hydrogen bonds, and the best conditions for MIP synthesis were an optimum molar ratio of 1 : 4 ( α -lipoic acid/NVCL). (hindawi.com)
Distances1
- There is a clear difference in both C-N bond distances in the pyrazoline ring: N1=C5 shows double-bond character [1.287 (3) Å] while N2-C3 [1.496 (3) Å] is a single bond. (iucr.org)
Coordination1
- The coordination polyhedron of the Co atom is that of an elongated octahedron defined by an O 6 donor set. (iucr.org)
Peptide2
- Compstatin (SEQ ID NO:2), a 13-residue peptide, circularized by disulfide bond (Cys-2-Cys-12), displays an inhibitory activity of IC 50 =12 μM. (justia.com)
- This tactic, however, has been hampered by insufficient methods to introduce thioamide bonds into peptide or protein backbones in a site-specific and stereo-retentive fashion. (bvsalud.org)
Interfaces1
- The coupling disparity between bonded and nonbonded interfaces accounts in large part for the finding that protein electron-transfer rates do not exhibit a uniform dependence on distance, but instead depend critically on the composition of the medium between redox sites. (aps.org)
Sites2
- just by looking at the site of H-bonding, can't we say that G can bond with both A and T as they both have three sites where H- bonding can happen? (khanacademy.org)
- in the second and a hydrogen-bond defect, known as the "gap", case, it is related to the mean water residence time between b-strands D and E.2 The portal and the in the individual intra-cavity hydration sites. (lu.se)
Groups1
- Solvent shielding of the amide hydrogen bond donor (NH groups) through chemical modification or conformational control has been successfully utilized to impart membrane permeability to macrocyclic peptides. (bvsalud.org)
Study1
- Besides these properties, the isothiouronium cationic functionality in the CITs under study, gives them enhanced hydrogen-bonding (H-bonding) donor capabilities. (utupub.fi)
Strong1
- Hydrogen sulfide (H 2 S) is a colorless, flammable gas that has strong odor of rotten eggs. (medscape.com)
Structure1
- In the crystal structure, the mol-ecules are connected into chains running in the b -axis direction by O-H⋯N hydrogen bonding. (iucr.org)
Pair1
- The interaction pair for this hydrogen bond donor feature was not observed in the homology model. (helsinki.fi)
Effect1
- 975 mg/m 3 ) have the potential to cause sudden death, theoretically due to hydrogen sulfide's effect on the brainstem respiratory center. (medscape.com)
Cases2
- However, the deliberate mixture of household chemicals to create hydrogen sulfide is increasingly used as means of committing suicide, and these cases pose a potential risk for first responders. (medscape.com)
- [ 1 ] The petroleum industry is responsible for most cases of hydrogen sulfide toxicity in North America. (medscape.com)
Means1
- The use of hydrogen sulfide as a means of committing suicide became a trend in Japan in 2007. (medscape.com)
Possibly1
- For example, in a typical acyl substitution reaction, the starting carbonyl compound is coordinated to the catalyst through one, two or possibly more hydrogen bonds. (wikipedia.org)
Single2
- In the PIL, the [TEA] cation acts as a HB donor, being able to donate a single HB. (rsc.org)
- In 2019, 761 single exposures to hydrogen sulfide exposure were reported to Poison Control Centers in the United States. (medscape.com)
Addition1
- [ 2 ] In addition to deaths, at least 80% of hydrogen sulfide suicides "have resulted in injuries to police officers, firefighters, emergency workers or civilians exposed to the gas. (medscape.com)
Type1
- first look at the backbone-backbone hydrogen bonds coor hbond verbose select type HN .or. (charmm.org)
High1
- Low-level exposures to hydrogen sulfide usually produce local eye and mucous membrane irritation, while high-level exposures rapidly produce fatal systemic toxicity. (medscape.com)