The prediction of intermolecular proton-transfer of guanine-cytosine base pair under the influence of fragments from decomposed MOFs

Han, Ying; Li, Dejie

doi:10.1007/s00894-019-3926-6

Cited by 6 publications

(2 citation statements)

References 46 publications

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“…19 In neutral base pairs, PT in one direction is accompanied with second PT in the opposite direction to balance the charge between two nucleobases, but with a high activation barrier. 15,17,20–27 In protonated, 10,11,28–36 deprotonated, 12,13 radical cation, 14,20,37–52 and radical anion base pairs 41,53–57 and in their hydrides 33,58 and metal cation complexes, 59–61 antiparallel double PT becomes less likely; instead, low-activation barrier single PT dominates.…”

Section: Introductionmentioning

confidence: 99%

Collision-induced dissociation of homodimeric and heterodimeric radical cations of 9-methylguanine and 9-methyl-8-oxoguanine: correlation between intra-base pair proton transfer originating from the N1–H at a Watson–Crick edge and non-statistical dissociation

Moe

Benny

2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Collision-induced dissociation of homodimeric and heterodimeric radical cations of 9-methylguanine and 9-methyl-8-oxoguanine: correlation between intra-base pair proton transfer originating from the N1–H at a Watson–Crick edge and non-statistical dissociation

Moe

Benny

2022

Phys. Chem. Chem. Phys.

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“…MOFs possess unique property among the various microporous and mesoporous materials, creating interest for an unprecedented range of applications 2 . As a new class of crystalline nanoporous materials, MOFs have been found extensively applied in the areas such as catalysis 3 , biomedicine 4 , separation 5 , gas storage 6 , chemical sensing 7 , air purification 8 , imaging agents 9 , and so on.…”

mentioning

confidence: 99%

Computational characterization of halogen vapor attachment, diffusion and desorption processes in zeolitic imidazolate framework-8

Han

et al. 2020

Sci Rep

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Computational simulation methods are used for characterizing the detailed attachment, diffusion and desorption of halogen vapor molecules in zeolitic imidazolate framework-8 (ZIF-8). The attachment energies of Cl 2 , Br 2 and i 2 are −55.2, −48.5 and −43.0 kJ mol −1 , respectively. The framework of ZIF-8 is disrupted by Cl 2 , which bonds with Zn either on the surface or by freely diffusing into the cage. A framework deformation on the surface of ZIF-8 can be caused by the attachment of Br 2 , but only reorientation of the 2-methylimidazolate linkers (mIms) for I 2. In diffusion, the halogen molecules have a tendency to vertically permeate the apertures of cages followed with swing effect implemented by the mIms. Larger rotation angles of mIms are caused by Br 2 because of its stronger interaction with mIms than i 2. A maximum of 7 Br 2 or 5 I 2 molecules can be accommodated in one cage. Br 2 are clinging to the mIms and I 2 are arranged as crystal layout in the cages, therefore in desorption processes molecules attached to the surface and free inside are desorbed while some remained. These results are beneficial for better understanding the adsorption and desorption processes of halogen vapors in the porous materials.

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Edible ligand-metal-organic frameworks: Synthesis, structures, properties and applications

Nong

Guan

2022

Coordination Chemistry Reviews

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The prediction of intermolecular proton-transfer of guanine-cytosine base pair under the influence of fragments from decomposed MOFs

Cited by 6 publications

References 46 publications

Collision-induced dissociation of homodimeric and heterodimeric radical cations of 9-methylguanine and 9-methyl-8-oxoguanine: correlation between intra-base pair proton transfer originating from the N1–H at a Watson–Crick edge and non-statistical dissociation

Collision-induced dissociation of homodimeric and heterodimeric radical cations of 9-methylguanine and 9-methyl-8-oxoguanine: correlation between intra-base pair proton transfer originating from the N1–H at a Watson–Crick edge and non-statistical dissociation

Computational characterization of halogen vapor attachment, diffusion and desorption processes in zeolitic imidazolate framework-8

Edible ligand-metal-organic frameworks: Synthesis, structures, properties and applications

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