DFT Calculations on Hydrogen-Bonded Complexes Formed Between Guanine and Acrylamide

B3LYP/6-311+G* theoretical calculations have been employed to investigate the complexes involving hydrogen bonding between guanine and acrylamide. Nine stable conformers were obtained by geometry optimization without imaginary frequencies. The calculation results revealed that the stability of these complexes was accounted for by the intensity and numbers of hydrogen bonds between guanine and acrylamide, which was proved by the energy analysis and the topological properties at the critical points. In these optimized complexes, the complex with three hydrogen bonds was the most stable one because it offered the biggest binding energy. Clearly, the hydrogen bonds appear to be crucial in the stability of these complexes. This work will provide another nosogenetic interpretation besides the covalent interactions between DNA and acrylamide, which are of interest for studying DNA mutation.     

On-resin cyclization and antimicrobial activity of Laterocidin and its analogues

Total synthesis of cyclodecapeptide antibiotics from Bacillus laterosporus, laterocidin and its analogues, was accomplished for the first time by solid-phase peptide synthesis followed by traceless on-resin cyclization of the linear precursors with protection of α-carboxyl group on the Asp residue by Dmab as a temporary blocking group for on-resin head-to-tail cyclization, in which the carboxyl group of side chain of Asp was linked to Rink resin. Single alanine substitution or Asn substitution (Asp¹⁰→Asn¹⁰) demonstrated improvements in antibacterial activity. Of note, d-Phe² and Pro⁴ play an important role in on-resin head-to-tail cyclization and exerting antibacterial activity of Laterocidin.     

Synthesis of 2, 5-disubstiututed tetrahedrofurans from organozinc halides and lactones

2,5-Disubstituted tetrahydrofurans were obtained from lactones and organozinc halides in moderate to high yield in the presence of Lewis acids.     

An RNA folding algorithm including pseudoknots based on dynamic weighted matching

On the basis of maximum weighted matching (MWM) algorithm, we introduced a dynamic weight related with stem length and used a recursive algorithm to predict RNA secondary structures by searching the stem structure with maximum weight summation step-by-step. This algorithm not only avoids the complicated free energy calculation, but also it could attain higher prediction accuracy. Moreover, our algorithm can predict most types of potential pseudoknots in the RNA structure.     

Investigations on the effect of Mn ions on the local structure and photocatalytic activity of Cu(I)-ZSM-5 catalysts

The introduction of Mn ions into Cu(I)-ZSM-5 was found to lead to an enhancement of the photocatalytic activity for the direct decomposition of N2O into N2 and O2 at 298 K. Various in-situ techniques such as ESR, photoluminescence, XAFS as well as a combination of CO-FT-IR and CO-TPD measurements revealed that the accommodation of Mn ions within ZSM-5 zeolite cavities significantly affects the location sites of the ion-exchanged Cu(II) ions as well as the local structure of the Cu(I) ion species formed by evacuation at high temperatures. Moreover, the introduction of Mn ions into ZSM-5 led to an increase in the amount of 3-coordinated Cu(I) species at the main channel of the zeolite, playing a major role as the active species for the photocatalytic decomposition of N2O into N2 and O2.     

NO adsorption on MoS(x) clusters: a density functional theory study

The density functional theory (DFT) method has been used to investigate NO probe molecule adsorption on the stoichiometric (Mo(16)S(32)) and nonstoichiometric (Mo(16)S(34) and Mo(16)S(29)) clusters. The calculated adsorption energies indicate that the stoichiometric cluster has stronger NO affinity than the nonstoichiometric surfaces. It is also found that mononitrosyl adsorption is favored at low NO coverage, while dinitrosyl (germinal) and (NO)(2) dimer adsorption at high NO coverage are possible. Strong repulsive interaction has been found for the adsorbed dinitrosyl and (NO)(2) dimer species. In addition, the computed NO stretching frequencies for the mononitrosyl and dinitrosyl species agree well with the experimental data, while those of the dimer species are much lower than the suggested experimental data.     

Some results on generalized strong external difference families

A generalized strong external difference family (briefly \((v, m; k_1,\dots ,k_m; \lambda _1,\dots ,\lambda _m)\)-GSEDF) was introduced by Paterson and Stinson in 2016. In this paper, we give some nonexistence results for GSEDFs. In particular, we prove that a \((v, 3;k_1,k_2,k_3; \lambda _1,\lambda _2,\lambda _3)\)-GSEDF does not exist when \(k_1+k_2+k_3< v\). We also give a first recursive construction for GSEDFs and prove that if there is a \((v,2;2\lambda ,\frac{v-1}{2};\lambda ,\lambda )\)-GSEDF, then there is a \((vt,2;4\lambda ,\frac{vt-1}{2};2\lambda ,2\lambda )\)-GSEDF with \(v>1\), \(t>1\) and \(v\equiv t\equiv 1\pmod 2\). Then we use it to obtain some new GSEDFs for \(m=2\). In particular, for any prime power q with \(q\equiv 1\pmod 4\), we show that there exists a \((qt, 2;(q-1)2^{n-1},\frac{qt-1}{2};(q-1)2^{n-2},(q-1)2^{n-2})\)-GSEDF, where \(t=p_1p_2\dots p_n\), \(p_i>1\), \(1\le i\le n\), \(p_1, p_2,\dots ,p_n\) are odd integers.