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Advanced heart failure (HF) therapies including heart transplantation (HT) and left ventricular assist device (LVAD) have been shown to improve survival and quality of life in end-stage HF patients. However, both therapies are medically complicated and demanding for the patients and often require substantial support for caregivers. The detailed assessment of social support prior to advanced HF therapies and the impact on post-HT/LVAD outcomes have not been reported. This is a retrospective single center study enrolling consecutive patients who underwent HT or LVAD. The family frailty score (FFS) is calculated with 1 point assigned to each item based on their caregiver's characteristics and their relationship. The total point is between 0-9 with higher point indicating lower social support. Patients were categorized into HT and LVAD cohort for separate analyses. The median FFS was calculated for each group. Clinical outcomes were compared between below- and above-FFS groups in both HF and LVAD cohorts. Total of 72 HT and 107 LVAD were included. In HT cohort, the above median FFS group (≥4) had higher 1-year survival (98% vs. 80%, p=0.04) and overall survival (94% vs. 59%, p=0.002, median follow-up period 1031 days). There was no difference in the incidence of treated 2R/3R rejection (26% vs. 40%, p=0.22). In LVAD cohort, the above median FFS group (≥3) had lower incidence of driveline infection (12% vs. 39%, p=0.002). There was no difference in 1-year survival (78% vs. 69%, p=0.34) and overall survival (59% vs. 48%, p=0.22, median follow-up period 656 days). Higher FFS was associated with lower survival in HT recipients and higher incidence of driveline infection in LVAD recipients. The objective assessment of family/caregiver support using the family frailty score could help identify patients at higher risk for adverse clinical outcomes following advanced HF therapies. [ABSTRACT FROM AUTHOR]

Inductive program synthesis (PS) has recently begun to emerge as a useful new approach to automatically generate algorithms in quantum chemistry, as demonstrated in recent applications to the vibrational Schrödinger equation for simple model systems with one or two degrees-of-freedom. Here, we report a new physics-informed approach to inductive PS that is more conducive to the generation of discrete variable representation algorithms for real molecular systems. The new framework ensures separability of the kinetic and potential operators and does not require an exact solution to compare synthesized algorithmic predictions with. Algorithms with a tridiagonal matrix structure are generated via a variational-based stochastic optimization procedure. Crucially, through an extensive testing procedure, we demonstrate that variationally synthesized algorithms perform just as well as those generated using a target function. Assuming a direct product representation of normal coordinates, these algorithms are applied to three triatomic molecules. In total, we identify a set of seven PS algorithms that accurately reproduce the vibrational spectra of H 2 O, NO 2 , and SO 2 , as predicted by Colbert-Miller and sine-DVR algorithms.

We introduce automatic clustering as a computationally efficient tool for classifying and interpreting trajectories from simulations of photo-excited dynamics. Trajectories are treated as time-series data, with the features for clustering selected by variance mapping of normalized data. The L 2 -norm and dynamic time warping are proposed as suitable similarity measures for calculating the distance matrices, and these are clustered using the unsupervised density-based DBSCAN algorithm. The silhouette coefficient and the number of trajectories classified as noise are used as quality measures for the clustering. The ability of clustering to provide rapid overview of large and complex trajectory data sets, and its utility for extracting chemical and physical insight, is demonstrated on trajectories corresponding to the photochemical ring-opening reaction of 1,3-cyclohexadiene, noting that the clustering can be used to generate reduced dimensionality representations in an unbiased manner.

An inversion method for time-resolved data from ultrafast experiments is introduced, based on forward-optimization in a trajectory basis. The method is applied to experimental data from X-ray scattering of the photochemical ring-opening reaction of 1,3-cyclohexadiene and electron diffraction of the photodissociation of CS 2 . In each case, inversion yields a model that reproduces the experimental data, identifies the main dynamic motifs, and agrees with independent experimental observations. Notably, the method explicitly accounts for continuity constraints and is robust even for noisy data.

We have observed details of the internal motion and dissociation channels in photoexcited carbon disulfide (CS 2 ) using time-resolved x-ray scattering (TRXS). Photoexcitation of gas-phase CS 2 with a 200 nm laser pulse launches oscillatory bending and stretching motion, leading to dissociation of atomic sulfur in under a picosecond. During the first 300 fs following excitation, we observe significant changes in the vibrational frequency as well as some dissociation of the C-S bond, leading to atomic sulfur in the both 1 D and 3 P states. Beyond 1400 fs, the dissociation is consistent with primarily 3 P atomic sulfur dissociation. This channel-resolved measurement of the dissociation time is based on our analysis of the time-windowed dissociation radial velocity distribution, which is measured using the temporal Fourier transform of the TRXS data aided by a Hough transform that extracts the slopes of linear features in an image. The relative strength of the two dissociation channels reflects both their branching ratio and differences in the spread of their dissociation times. Measuring the time-resolved dissociation radial velocity distribution aids the resolution of discrepancies between models for dissociation proposed by prior photoelectron spectroscopy work.

The circadian clock is an internal molecular oscillator and coordinates numerous physiological processes through regulation of molecular pathways. Tissue-specific clocks connected by mobile signals have previously been found to run at different speeds in Arabidopsis thaliana tissues. However, tissue variation in circadian clocks in crop species is unknown. In this study, leaf and tuber global gene expression in cultivated potato under cycling and constant environmental conditions was profiled. In addition, we used a circadian-regulated luciferase reporter construct to study tuber gene expression rhythms. Diel and circadian expression patterns were present among 17.9% and 5.6% of the expressed genes in the tuber. Over 500 genes displayed differential tissue specific diel phases. Intriguingly, few core circadian clock genes had circadian expression patterns, while all such genes were circadian rhythmic in cultivated tomato leaves. Furthermore, robust diel and circadian transcriptional rhythms were observed among detached tubers. Our results suggest alternative regulatory mechanisms and/or clock composition is present in potato, as well as the presence of tissue-specific independent circadian clocks. We have provided the first evidence of a functional circadian clock in below-ground storage organs, holding important implications for other storage root and tuberous crops., Competing Interests: The authors declare no conflict of interest associated with the work described in this manuscript.The Authors did not report any conflict of interest., (© 2022 The Authors. Plant Direct published by American Society of Plant Biologists and the Society for Experimental Biology and John Wiley & Sons Ltd.)

The structural dynamics of photoexcited gas-phase carbon disulfide (CS 2 ) molecules are investigated using ultrafast electron diffraction. The dynamics were triggered by excitation of the optically bright 1 B 2 ( 1 Σ u + ) state by an ultraviolet femtosecond laser pulse centred at 200 nm. In accordance with previous studies, rapid vibrational motion facilitates a combination of internal conversion and intersystem crossing to lower-lying electronic states. Photodissociation via these electronic manifolds results in the production of CS fragments in the electronic ground state and dissociated singlet and triplet sulphur atoms. The structural dynamics are extracted from the experiment using a trajectory-fitting filtering approach, revealing the main characteristics of the singlet and triplet dissociation pathways. Finally, the effect of the time-resolution on the experimental signal is considered and an outlook to future experiments provided.