The docking program PLANTS, which is based on ant colony optimization (ACO) algorithm, has many advanced features for molecular docking. click here Among them are multiple scoring functions, the possibility to model explicit displaceable water molecules, and the inclusion of experimental constraints. Here, we add support of PLANTS to VirtualFlow (VirtualFlow Ants), which adds a valuable method for primary virtual screenings and rescoring procedures. Furthermore, we have added support of ligand libraries in the MOL2 format, as well as on the fly conversion of ligand libraries which are in the PDBQT format to the MOL2 format to endow VirtualFlow Ants with an increased flexibility regarding the ligand libraries. The on the fly conversion is carried out with Open Babel and the program SPORES. We applied VirtualFlow Ants to a test system involving KEAP1 on the Google Cloud up to 128,000 CPUs, and the observed scaling behavior is approximately linear. Furthermore, we have adjusted several central docking parameters of PLANTS (such as the speed parameter or the number of ants) and screened 10 million compounds for each of the 10 resulting docking scenarios. We analyzed their docking scores and average docking times, which are key factors in virtual screenings. The possibility of carrying out ultra-large virtual screening with PLANTS via VirtualFlow Ants opens new avenues in computational drug discovery.

The use of smoking donors (SD) is one strategy to increase the organ pool for lung transplantation (LT), but the benefit-to-risk ratio has not been demonstrated. This study aimed to evaluate the impact of SD history on recipient outcomes and graft alterations.

LTs in 293 patients were retrospectively reviewed and divided into non-SD (

= 225, group I), SD < 20 pack-years (

= 45, group II), and SD ≥ 20 pack-years (

= 23, group III) groups. Moreover, several lung donor biopsies before implantation (equally divided between groups) were evaluated, focusing on smoking-related lesions. Correlations were analyzed between all pathological data and smoking exposure, along with other clinical parameters.

Among the three groups, donor and recipient characteristics were comparable, except for higher Oto scores and age in group III. Group III showed a longer intensive care unit (ICU) and hospital stay compared with the other two groups. This finding was confirmed when SD history was considered as a continuous variable. However, survival and other mid- and long-term major outcomes were not affected by smoking history. Finally, morphological lesions did not differ between the three groups.

In our study, SDs were associated with a longer post-operative course, without affecting graft aspects or mid- and long-term outcomes. A definition of pack-years cut-off for organ refusal should be balanced with the other extended criteria donor factors.

In our study, SDs were associated with a longer post-operative course, without affecting graft aspects or mid- and long-term outcomes. A definition of pack-years cut-off for organ refusal should be balanced with the other extended criteria donor factors.This study aimed to investigate the effects of mindfulness-based mandala coloring made within nature on individuals with chronic widespread musculoskeletal pain (CWP). Thirty-six participants were randomly allocated. In the experimental group, identical interventions and procedures were administered for each experiment. The control group members were untreated and remained in an urban environment. Overall, the experiment showed significant improvements in tender points (f = 8.791, p = 0.006), total stress level (f = 14.570, p = 0.001), depressive symptoms (f = 15.205, p = 0.001), anger symptoms (f = 7.263, p = 0.011) and salivary cortisol (f = 10.619, p = 0.003) in the experimental group. The results reflect that MBMC within nature is effective in reducing pain, psychological stress responses, and cortisol levels in individuals with CWP. The positive results could be a product of the experimental design rather than the treatment itself. A rigorous experimental design provides better understanding of MBMC within nature.Calcium phosphate cements have the advantage that they can be prepared as a paste that sets in a few minutes and can be easily adapted to the shape of the bone defect, which facilitates its clinical application. In this research, six formulations of brushite (dicalcium phosphate dihydrated) cement were obtained and the effect of the addition of sodium alginate was analyzed, such as its capacity as a tetracycline release system. The samples that contain sodium alginate set in 4 or 5 min and showed a high percentage of injectability (93%). The cements exhibit compression resistance values between 1.6 and 2.6 MPa. The drug was released in a range between 12.6 and 13.2% after 7 days. The antimicrobial activity of all the cements containing antibiotics was proven. All samples reached values of cell viability above 70 percent. We also observed that the addition of the sodium alginate and tetracycline improved the cell viability.Broadband acoustic Doppler current profiler (ADCP) is widely used in agricultural water resource explorations, such as river discharge monitoring and flood warning. Improving the velocity estimation accuracy of broadband ADCP by adjusting the waveform parameters of a phase-encoded signal will reduce the velocity measurement range and water stratification accuracy, while the promotion of stratification accuracy will degrade the velocity estimation accuracy. In order to minimize the impact of these two problems on the measurement results, the ADCP waveform optimization problem that satisfies the environment constraints while keeping high velocity estimation accuracy or stratification accuracy is studied. Firstly, the relationship between velocity or distance estimation accuracy and signal waveform parameters is studied by using an ambiguity function. Secondly, the constraints of current velocity range, velocity distribution and other environmental characteristics on the waveform parameters are studied. For two common measurement applications, two dynamic configuration methods of waveform parameters with environmental adaptability and optimal velocity estimation accuracy or stratification accuracy are proposed based on the nonlinear programming principle. Experimental results show that compared with the existing methods, the velocity estimation accuracy of the proposed method is improved by more than 50%, and the stratification accuracy is improved by more than 22%.