An evaluation of various computational methods for the treatment of organoselenium compounds

A reliable computational method for the prediction of organoselenium geometries and bond dissociation energies (BDEs) has been determined on the basis of the performance of density functional theory (DFT: B3LYP and B3PW91) and ab initio molecular orbital procedures (Hartree-Fock (HF)) in conjunction with various Pople basis sets including (but not limited to) the 6-31G(d), 6-31G(d,p), 6-311G(d), 6-311G(d,p), 6-311G(2df,p), and 6-311G(3df,3pd) sets. Predicted geometries and BDEs are compared with available experimental data and quadratic configuration interaction including single and double substitutions (QCISD) results. The B3PW91/6-311G(2df,p) level of theory is recommended for the prediction of the geometries and energetics of organoselenium compounds.     

Molecular structures of endo[4+2]π and exo[6+4]π cycloadducts via cycloaddition reaction of n-ethoxycarbonylazepine with 2,5-dimethoxycarbonyl-3,4-diphenylcyclopentadienone

The cycloaddition reaction of N-ethoxycarbonyl-1H-azepine with 2,5-dimethoxycarbonyl-3,4-diphenylcyclopentadienone gave anti-endo [4+2]π and exo [6+4]π cycloadducts. These structures were fully identified by X-ray crystallographic techniques. Mechanism for their cycloaddition reactions are also discussed.     

Femtosecond laser pulse train effect on Doppler profile of cesium resonance lines

We present direct observation of the velocity-selective optical pumping of the Cs ground state hyperfine levels induced by the femtosecond (fs) laser oscillator centered at either D2 (6 ²S_1/2↦6 ²P_3/2, 852 nm) or D1 (6 P_1/2, 894 nm) cesium line. We utilized previously developed modified direct frequency comb spectroscopy (DFCS) which uses a fixed frequency comb for the excitation and a weak cw scanning probe laser centered at the ¹³³Cs 6 ²S_1/2↦6 ²P_3/2 transition (D2 line) for ground levels population monitoring. The frequency comb excitation changes the usual Doppler absorption profile into a specific periodic, comblike structure. The mechanism of the velocity selective population transfer between the Cs ground state hyperfine levels induced by fs pulse train excitation is verified in a theoretical treatment of the multilevel atomic system subjected to a pulse train resonant field interaction.     

Observation of D+(s)K- and evidence for D+(s)pi- final states in neutral B decays

We report the first observation of a B meson decay that is not accessible by a direct spectator process. The channel B(0)-->D(+)(s)K- is found in a sample of 85 x 10(6) BB; events, collected with the Belle detector at KEKB, with a branching fraction B(B(0)-->D(+)(s)K-)=(4.6(+1.2)(-1.1)+/-1.3) x 10(-5). We also obtain evidence for the B0-->D(+)(s)pi(-) decay with branching fraction B(B0-->D(+)(s)pi(-))=(2.4(+1.0)(-0.8)+/-0.7) x 10(-5). This value may be used to extract a model-dependent value of |V(ub)|.     

聚异丁烯高活性端基含量及相对分子质量测定方法的研究

综合使用核磁，VPO和近红外光谱分析技术对聚异丁烯活性端基含量以及相对分子质量的测定进行了详细研究，分别建立核测定聚异丁烯活性端基含量以及其他烯键含量和近红外光谱快速测量聚异聚丁烯活性端基含量。其他烯键含量和相对分子质量的分析方法。成对t检验结果表明，近红外光谱分析方法测定结果与核磁和VPO方法测定结果之间无显著性差异。     

Automated discovery of noncovalent inhibitors of SARS-CoV-2 main protease by consensus Deep Docking of 40 billion small molecules

Recent explosive growth of ‘make-on-demand’ chemical libraries brought unprecedented opportunities but also significant challenges to the field of computer-aided drug discovery. To address this expansion of the accessible chemical universe, molecular docking needs to accurately rank billions of chemical structures, calling for the development of automated hit-selecting protocols to minimize human intervention and error. Herein, we report the development of an artificial intelligence-driven virtual screening pipeline that utilizes Deep Docking with Autodock GPU, Glide SP, FRED, ICM and QuickVina2 programs to screen 40 billion molecules against SARS-CoV-2 main protease (Mpro). This campaign returned a significant number of experimentally confirmed inhibitors of Mpro enzyme, and also enabled to benchmark the performance of twenty-eight hit-selecting strategies of various degrees of stringency and automation. These findings provide new starting scaffolds for hit-to-lead optimization campaigns against Mpro and encourage the development of fully automated end-to-end drug discovery protocols integrating machine learning and human expertise.

Deep learning-accelerated docking coupled with computational hit selection strategies enable the identification of inhibitors for the SARS-CoV-2 main protease from a chemical library of 40 billion small molecules.     

The application oft-measures of fuzziness

By introducing thet-measures of fuzziness we give a method for determination the degree of interference between the elements with different properties of a universe. Finally, we apply this method in geography of population.     

Molecular-dynamics simulation for the characterization of liquid chromatographic stationary phase: effect of temperature.

The influence of temperature on the surface structure of the octadecylsilica (ODS) bonded phase was investigated with a molecular dynamics (MD) simulation. The MD simulation was applied to a molecular model consisting of three parts: amorphous silica base, dimethyloctadecylsilyl ligands and n-hexane as a mobile phase solvent. More detailed information on the effect of temperature was obtained at the low temperature region than that reported in our previous study. The motion of ODS ligands could be estimated by the mean square displacement (MSD) of the terminal carbon atoms of ODS ligands. The gauche fraction in the ODS ligand conformation can also be estimated to obtain the ligand conformation for each simulation condition in detail. It can be seen that an elevated temperature induced the more bent ligand conformation. The trend has a good agreement to that of the results experimentally observed by using various spectroscopic techniques such as nuclear magnetic resonance (NMR), Fourier-transform infrared spectroscopy (FT-IR), and Raman spectroscopy.