<i>ortho-</i>Directing Chromium Arene Complexes as Efficient Mediators for Enantiospecific C(sp²)–C(sp³) Cross-Coupling Reactions

<p>Supplemental material, supplementary_table_6 for HDAC3-mediated silencing of miR-451 decreases chemosensitivity of patients with metastatic castration-resistant prostate cancer by targeting NEDD9 by Dong-qin Chen, Chen Yu, Xue-feng Zhang, Zhong-fang Liu, Rui Wang, Min Jiang, Hao Chen, Feng Yan, Min Tao, Long-bang Chen, Hong Zhu and Ji-feng Feng in Therapeutic Advances in Medical Oncology</p

Effects of F and Cl Doping in Cubic Li₇La₃Zr₂O₁₂ Solid Electrolyte: A First-Principles Investigation

Anion doping is recently attaining a lot of research interest for solid-state electrolytes. In this study, we investigated the effects of F and Cl on the phase, electrochemical, and chemical stabilities; ionic conductivity; and diffusion mechanism in cubic Li7La3Zr2O12 (c-LLZO), based on density functional theory (DFT) calculations. It is found that a homogeneous diffusion network with low local structural distortion and the high Li jump numbers are beneficial for good ionic conductivity in c-LLZO. The introduction of a certain amount of Li vacancies can enhance both the Li jump numbers and the concerted migration percentage of c-LLZO. Our findings deepen the understanding of the diffusion mechanism in c-LLZO and offer a valuable insight for the rational design of solid electrolytes

Two-Dimensional Manganese Nitride Monolayer with Room Temperature Rigid Ferromagnetism under Strain

Developing low-dimensional spintronic materials with room temperature magnetic ordering and large spin polarization is the key for the fabrication of practical spintronic devices with a high circuit integration density and speed. Here, first-principles calculations were performed to systematically investigate a two-dimensional hexagonal MnN monolayer with room temperature magnetic ordering and 100% spin polarization. The MnN monolayer is thermally, dynamically, and mechanically stable, and intrinsically half-metallic with a very wide band gap. The Curie temperature of the MnN monolayer is estimated to be ∼368 K, which is higher than room temperature and insensitive to strain. The MnN monolayer shows half-metallic and excellent magnetic stability upon the external strain from −10 to 10%. Our calculations indicate that the MnN monolayer could be a promising material for room temperature spintronic devices

Structural Dynamics of Human Telomeric G-Quadruplex Loops Studied by Molecular Dynamics Simulations

<div><p>Loops which are linkers connecting G-strands and supporting the G-tetrad core in G-quadruplex are important for biological roles of G-quadruplexes. TTA loop is a common sequence which mainly resides in human telomeric DNA (hTel) G-quadruplex. A series of molecular dynamics (MD) simulations were carried out to investigate the structural dynamics of TTA loops. We found that (1) the TA base pair formed in TTA loops are very stable, the occupied of all hydrogen bonds are more than 0.95. (2) The TA base pair makes the adjacent G-quartet more stable than others. (3) For the edgewise loop and the diagonal loop, most loop bases are stacking with others, only few bases have considerable freedom. (4) The stabilities of these stacking structures are distinct. Part of the loops, especially TA base pairs, and bases stacking with the G-quartet, maintain certain stable conformations in the simulation, but other parts, like TT and TA stacking structures, are not stable enough. For the first time, spontaneous conformational switches of TTA edgewise loops were observed in our long time MD simulations. (5) For double chain reversal loop, it is really hard to maintain a stable conformation in the long time simulation under present force fields (parm99 and parmbsc0), as it has multiple conformations with similar free energies.</p></div

Functionalized POSS-Modified SEBS-Based Composite Anion-Exchange Membranes for AEMFCs

Inspired by the strategy of rubber reinforcement, the N-methylpiperidium functionalized POSS was designed and synthesized to improve the ion conductivity as well as the mechanical and thermal properties of SEBS-based anion-exchange membranes (AEMs). A series of Pi-POSSx%/Pi-SEBS AEMs were prepared and assembled into MEAs for the fuel cell performance test. The addition of Pi-POSS fillers significantly enhanced the comprehensive performance of the AEMs. Especially, the Pi-POSS15%/Pi-SEBS composite membrane with the highest IEC value exhibited ion conductivities of 30.70 mS cm–1 at 30 °C and 69.11 mS cm–1 at 80 °C and the best alkaline stability. The Pi-POSS15%/Pi-SEBS composite membrane showed a maximum power density of 219 mW cm–2 at 80 °C, which was higher than the original Pi-SEBS membrane (117 mW cm–2). This work discloses a promising approach for improving the AEM performance with well-designed inorganic–organic composite fillers

Structural dynamics of hybrid_bsc0 loops.

<p>(a), distance and angle between two thymine bases T and T of double chain reversal loop. (b), The RMSD of TTA loop in [3+1] hybrid structure, and the NMR experimental structure was chosen as reference. (c), angle between T and T and angle between T and A.</p

TTA loops conformations discussed in this work.

<p>Thymine in blue, adenine in green and guanine in yellow. Hydrogen bonds are drawn in gray dash lines, and all bonds connected with hydrogen are hidden.</p

DataSheet_1_Serplulimab plus chemotherapy as first-line treatment for extensive-stage small-cell lung cancer: A cost-effectiveness analysis.pdf

IntroductionThe ASTRUM-005 trial (NCT04063163) revealed that combination serplulimab plus chemotherapy (etoposide and carboplatin [EC]) treatment was associated with survival advantages relative to chemotherapy alone in patients diagnosed with extensive-stage small-cell lung cancer (ES-SCLC). As these immuno-chemotherapeutic regimens are extremely expensive, however, it is critical that the relative cost-effectiveness of combination serplulimab and chemotherapy treatment as a first-line treatment for ES-SCLC patients be examined in detail.MethodsThe cost-effectiveness of combined serplulimab plus chemotherapeutic treatment was examined using a comprehensive Markov model with a 10-year boundary, enabling the calculation of overall cost, life years (LYs), quality-adjusted life-years (QALYs), and incremental cost-effectiveness ratio (ICER). Model instability was interrogated through one-way and probabilistic sensitivity analyses.ResultsSerplulimab plus chemotherapy or chemotherapy alone respectively yielded 1.217 QALYs (2.243 LYs) and 0.885 QALYs (1.661 LYs) with corresponding total costs of $11,202 and$7,194, with an ICER of $12,077 per QALY ($6,883 per LY). This model was most strongly influenced by the utility of progression-free survival. Probabilistic sensitivity analysis showed that serplulimab plus chemotherapy had a 91.6% probability of being cost-effective at a willingness-to-pay (WTP) of $37,653 per QALY (3 × capita gross domestic product of China in 2021). In subgroup analyses, this combination treatment regimen was found to be most cost-effective in patients who were former smokers, had an ECOG performance status of 0, and were diagnosed with brain metastases.ConclusionFrom a payer perspective in China, combination serplulimab plus chemotherapy treatment represents a cost-effective first-line intervention for ES-SCLC patients.</p

List of simulations involved in this work.

a<p>In these two structures, loop bases are deleted and just G-quartets left.</p

Structural dynamics of anti_bsc0 loops.

<p>(a), distance and angle between two thymine bases T and T of the upper diagonal loop. The small fluctuation reflects that these two thymine bases stacked with each other in the trajectory. (b), distance and angle between A and upper G-quartet, in the first 250 ns, A stacked with the G-quartet, but then this stacking structure was destroyed. (c), angle between T and T and angle between T and A.</p