BDM: An Assessment Metric for Protein Complex Structure Models Based on Distance Difference Matrix.

Protein complex structure prediction is an important problem in computational biology. While significant progress has been made for protein monomers, accurate evaluation of protein complexes remains challenging. Existing assessment methods in CASP, lack dedicated metrics for evaluating complexes. DockQ, a widely used metric, has some limitations. In this study, we propose a novel metric called BDM (Based on Distance difference Matrix) for assessing protein complex prediction structures. Our approach utilizes a distance difference matrix derived from comparing real and predicted protein structures, establishing a linear correlation with Root Mean Square Deviation (RMSD). BDM overcomes limitations associated with receptor-ligand differentiation and eliminates the requirement for structure alignment, making it a more effective and efficient metric. Evaluation of BDM using CASP14 and CASP15 test sets demonstrates superior performance compared to the official CASP scoring. BDM provides accurate and reasonable assessments of predicted protein complexes, wide adoption of BDM has the potential to advance protein complex structure prediction and facilitate related researches across scientific domains. Code is available at http://mialab.ruc.edu.cn/BDMServer/ .

Highly stretchable, elastic, antimicrobial conductive hydrogels with environment-adaptive adhesive property for health monitoring.

HYPOTHESIS: Development of soft conductive materials has enabled the promising future of wearable electronics for motion sensing. However, conventional soft conductive materials typically lack robust adhesive and on-demand removable properties for a target substrate. Therefore, it is believed that the integration of superior mechanical properties, electrical conductivity, and tunable adhesive properties into hydrogels would support and improve their reliable sensing performance. EXPERIMENTS: A hydrogel ionic conductor composed of cationic micelles crosslinked in the polyacrylamide (PAM) network was designed and fabricated. The viscoelastic, mechanical, adhesion, electrical, and antimicrobial properties of the hydrogel were systematically characterized. FINDINGS: The developed ionic conductor possesses a range of desirable properties including mechanical performances such as excellent stretchability (>1100%), toughness, elasticity (recovery from 1000% strain), conductivity (2.72 S·m-1), and antimicrobial property, owing to the multiple non-covalent supramolecular interactions (e.g., hydrogen bonding, hydrophobic, and π-π/cation-π interactions) present in the cross-linked network. Meanwhile, the developed hydrogel is incorporated with different stimuli-responsive polymers and exhibits a tunable adhesive property (triggerable attachment and on-demand removable capabilities) in adapt to the surrounding environmental conditions (i.e., pH, temperature). With all these significant features, the resulting hydrogel ionic conductor serves as a proof-of-concept motion-sensing system with excellent sensitivity and enhanced reliability for the detection of a wide range of motions.

The protective effect of melatonin on brain ischemia and reperfusion in rats and humans: In vivo assessment and a randomized controlled trial.

Carotid endarterectomy (CEA) is the treatment of choice for carotid stenosis. Some patients develop ischemia and reperfusion (I/R) injury after CEA. This study was designed to investigate the neuroprotective effects of melatonin on I/R injury in both rats and humans. To this end, 36 male rats were evaluated, and a double-blind randomized controlled trial (RCT) including 60 patients was performed. A rat model of middle cerebral artery occlusion was used to mimic cerebral I/R. After 2 hour of occlusion and 24 hour of reperfusion, blood samples and brain tissues were harvested for further assessments. Compared with the vehicle treatment, melatonin decreased the expression of nuclear factor κ light-chain-enhancer of activated B cells (NF-κB) and S100 calcium-binding protein ß (S100ß) (P < 0.05) and markedly increased the expression of nuclear erythroid 2-related factor 2 (Nrf2), superoxide dismutase (SOD), catalase (CAT), and glutathione peroxidase (GPx) (P < 0.05). The participants in the RCT took 6 mg/d melatonin orally from 3 days before surgery to 3 days after surgery. Blood samples were drawn at the following times: baseline; pre-anesthesia; carotid reconstruction completion; and 6, 24, and 72 hour after CEA. Compared with the oral placebo treatment, melatonin decreased the expression of NF-κB, tumor necrosis factor-α, interleukin-6 (IL-6), and S100ß (P < 0.05) and increased the expression of Nrf2, SOD, CAT, and GPx (P < 0.05) in patients after CEA. Our findings suggested that melatonin could ameliorate brain I/R injury after CEA and that this outcome was essentially due to the antioxidant and anti-inflammatory effects of melatonin.