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Objectives: This study aimed to characterize the pattern and rate of motor skill acquisition among preterm infants from newborn to four months corrected age, in comparison with a group of full-term infants. Methods: Twelve healthy preterm infants (mean gestational age=33.6 weeks ± 1.25) and 10 healthy full-term infants (mean gestational age=39.1 weeks ± 0.73) participated in the study. These infants were assessed monthly (0-4 months of age) using the Test of Infant Motor Performance (TIMP). Results: The motor performance pattern increased over the months in both groups, with variability in the total scores at all ages. The preterm group presented a higher mean score than shown by the full-term group between one and four months of age. In the full-term group, the motor acquisition rate was higher from age newborn to one month than from age three to four months. It was also found that the caregivers of the preterm infants began toy stimulation earlier than did the caregivers of the full-term infants. Both groups presented mean scores below the TIMP values. Conclusions: The preterm infants presented a pattern of motor development similar to the typical pattern regarding the sequence of abilities achieved. The preterm infants also presented a faster rate during the neonate period at one month of age. This suggests that correction for prematurity is unnecessary for preterm infants with these characteristics and that follow-up programs should instruct parents and caregivers to begin stimulation with toys at one month of age, thereby providing early exploration of various motor skills. [ABSTRACT FROM AUTHOR]

Nonadiabatic dynamics simulations complement time-resolved experiments by revealing ultrafast excited-state mechanistic information in photochemical reactions. Understanding the relaxation mechanisms of photoexcited molecules finds application in energy, material, and medicinal research. However, with substantial computational costs, the nonadiabatic dynamics simulations have been restricted to ultrafast timescales, typically less than a few picoseconds, thus neglecting a wide range of photoactivated processes occurring in much longer timescales. Before developing new methodologies, we must ask: How well do the popular nonadiabatic dynamics methods perform in a long timescale simulation? In this study, we employ the multiconfiguration time-dependent Hartree (MCTDH) and its multilayer variants (ML-MCTDH), ab initio multiple spawning (AIMS), and fewest-switches surface hopping (FSSH) methodologies to simulate the excited-states dynamics of a weakly coupled multidimensional Spin-Boson model Hamiltonian designed for a long timescale decay behavior. Our study assures that despite having very different theoretical backgrounds, all the above methods deliver qualitatively similar results. While quantum dynamics would be very costly for long timescale simulations, the trajectory-based approaches are paving the way for future advancements.

The analysis of nonadiabatic molecular dynamics (NAMD) data presents significant challenges due to its high dimensionality and complexity. To address these issues, we introduce ULaMDyn, a Python-based, open-source package designed to automate the unsupervised analysis of large datasets generated by NAMD simulations. ULaMDyn integrates seamlessly with the Newton-X platform and employs advanced dimensionality reduction and clustering techniques to uncover hidden patterns in molecular trajectories, enabling a more intuitive understanding of excited-state processes. Using the photochemical dynamics of fulvene as a test case, we demonstrate how ULaMDyn efficiently identifies critical molecular geometries and critical nonadiabatic transitions. The package offers a streamlined, scalable solution for interpreting large NAMD datasets. It is poised to facilitate advances in the study of excited-state dynamics across a wide range of molecular systems., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

The Diósi-Penrose model states that the wave function collapse ending a quantum superposition occurs due to the instability of coexisting gravitational potentials created by distinct geometric conformations of the system in different states. The Heisenberg time-energy principle can be invoked to estimate the collapse time for the energy associated with this instability, the gravitational self-energy. This paper develops atomistic models to calculate the Diósi-Penrose collapse time. It applies them to a range of systems, from small molecules to large biological structures and macroscopic systems. An experiment is suggested to test the Diósi-Penrose hypothesis, and we critically examine the model, highlighting challenges from an atomistic perspective, such as gravitational self-energy saturation and limited extensivity.

This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the n → 3s Rydberg S2 state. It stems from our contribution to the Special Topic of the Journal of Chemical Physics to test the predictive capability of computational chemistry against unseen experimental data. Decoherence-corrected fewest-switches surface hopping was used to simulate nonadiabatic dynamics with full and approximated nonadiabatic couplings. Several simulation sets were computed with different electronic structure methods, including a multiconfigurational wavefunction [multiconfigurational self-consistent field (MCSCF)] specially built to describe dissociative channels, multireference semiempirical approach, time-dependent density functional theory, algebraic diagrammatic construction, and coupled cluster. MCSCF dynamics predicts a slow deactivation of the S2 state (10 ps), followed by an ultrafast population transfer from S1 to S0 (<100 fs). CO elimination (C3 channel) dominates over C2H4 formation (C2 channel). These findings radically differ from the other methods, which predicted S2 lifetimes 10-250 times shorter and C2 channel predominance. These results suggest that routine electronic structure methods may hold low predictive power for the outcome of nonadiabatic dynamics., (© 2024 Author(s). Published under an exclusive license by AIP Publishing.)

This study investigates velocity adjustment directions after hopping in surface hopping dynamics. Using fulvene and a protonated Schiff base (PSB4) as case studies, we investigate the population decay and reaction yields of different sets of dynamics with the velocity adjusted in either the nonadiabatic coupling, gradient difference, or momentum directions. For the latter, in addition to the conventional algorithm, we investigated the performance of a reduced kinetic energy reservoir approach recently proposed. Our evaluation also considered velocity adjustment in the directions of approximate nonadiabatic coupling vectors. While results for fulvene are susceptible to the adjustment approach, PSB4 is not. We correlated this dependence to the topography near the conical intersections. When nonadiabatic coupling vectors are unavailable, the gradient difference direction is the best adjustment option. If the gradient difference is also unavailable, a semiempirical vector direction or the momentum direction with a reduced kinetic energy reservoir becomes an excellent option to prevent an artificial excess of back hoppings. The precise velocity adjustment direction is less crucial for describing the nonadiabatic dynamics than the kinetic energy reservoir's size.

Singlet fission in covalently bound acene dimers in solution is driven by the interplay of excitonic and singlet correlated triplet 1 (TT) states with intermediate charge-transfer states, a process which depends sensitively on the solvent environment. We use high-level electronic structure methods to explore this singlet fission process in a linked tetracene dimer, with emphasis on the symmetry-breaking mechanism for the charge-transfer (CT) states induced by low-frequency antisymmetric vibrations and polar/polarizable solvents. A combination of the second-order algebraic diagrammatic construction (ADC(2)) and density functional theory/multireference configuration interaction (DFT/MRCI) methods are employed, along with a state-specific conductor-like screening model (COSMO) solvation model in the former case. This work quantifies, for the first time, an earlier mechanistic proposal [Alvertis et al., J. Am. Chem. Soc. 2019, 141, 17558] according to which solvent-induced symmetry breaking leads to a high-energy CT state which interacts with the correlated triplet state, resulting in singlet fission. An approximate assessment of the nonadiabatic interactions between the different electronic states underscores that the CT states are essential in facilitating the transition from the bright excitonic state to the 1 (TT) state leading to singlet fission. We show that several types of symmetry-breaking inter- and intra-fragment vibrations play a crucial role in a concerted mechanism with the solvent environment and with the symmetric inter-fragment torsion, which tunes the admixture of excitonic and CT states. This offers a new perspective on how solvent-induced symmetry-breaking CT can be understood and how it cooperates with intramolecular mechanisms in singlet fission.

The purpose of this study was to evaluate the impact of moderate-load (10 RM) and low-load (20 RM) resistance training schemes on maximal strength and body composition. Sixteen resistance-trained men were randomly assigned to 1 of 2 groups: a moderate-load group (n = 8) or a low-load group (n = 8). The resistance training schemes consisted of 8 exercises performed 4 times per week for 6 weeks. In order to equate the number of repetitions performed by each group, the moderate load group performed 6 sets of 10 RM, while the low load group performed 3 sets of 20 RM. Between-group differences were evaluated using a 2-way ANOVA and independent t-tests. There was no difference in the weekly total load lifted (sets × reps × kg) between the 2 groups. Both groups equally improved maximal strength and measures of body composition after 6 weeks of resistance training, with no significant between-group differences detected. In conclusion, both moderate-load and low-load resistance training schemes, similar for the total load lifted, induced a similar improvement in maximal strength and body composition in resistance-trained men.

There is a growing demand for renewable energy, and sugarcane is a promising bioenergy crop. In Brazil, the largest sugarcane producer in the world, sugarcane plantations are expanding into areas where severe droughts are common. Recent evidence has highlighted the role of miRNAs in regulating drought responses in several species, including sugarcane. This review summarizes the data from miRNA expression profiles observed in a wide array of experimental conditions using different sugarcane cultivars that differ in their tolerance to drought. We uncovered a complex regulation of sugarcane miRNAs in response to drought and discussed these data with the miRNA profiles observed in other plant species. The predicted miRNA targets revealed different transcription factors, proteins involved in tolerance to oxidative stress, cell modification, as well as hormone signaling. Some of these proteins might regulate sugarcane responses to drought, such as reduction of internode growth and shoot branching and increased leaf senescence. A better understanding on the regulatory network from miRNAs and their targets under drought stress has a great potential to contribute to sugarcane improvement, either as molecular markers as well as by using biotechnological approaches.

Sugarcane (Saccharum spp.) is the most promising crop for renewable energy. Among the diverse stresses that affect plant productivity, drought stress frequently causes losses in sugarcane fields. Although several studies have addressed plant responses to drought using controlled environments, plant responses under field conditions are largely unknown. Recently, microRNA (miRNA)-mediated post-transcriptional regulation has been described as an important and decisive component in vegetal development and stress resistance modulation. The role of miRNAs in sugarcane responses to drought under field conditions is currently not known. Two sugarcane cultivars differing in drought tolerance were grown in the field with and without irrigation (rainfed) for 7 months. By using small RNA deep sequencing, we were able to identify 18 miRNA families comprising 30 mature miRNA sequences. Among these families, we found 13 mature miRNAs that were differentially expressed in drought-stressed plants. Seven miRNAs were differentially expressed in both cultivars. The target genes for many of the differentially expressed mature miRNAs were predicted, and some of them were validated by quantitative reverse transcription PCR. Among the targets, we found transcription factors, transporters, proteins associated with senescence, and proteins involved with flower development. All of these data increase our understanding of the role of miRNAs in the complex regulation of drought stress in field-grown sugarcane, providing valuable tools to develop new sugarcane cultivars tolerant to drought stress.

Objectives: this study aimed to characterize the pattern and rate of motor skill acquisition among preterm infants from newborn to four months corrected age, in comparison with a group of full-term infants., Methods: twelve healthy preterm infants (mean gestational age=33.6 weeks ± 1.25) and 10 healthy full-term infants (mean gestational age=39.1 weeks ± 0.73) participated in the study. These infants were assessed monthly (0-4 months of age) using the Test of Infant Motor Performance (TIMP)., Results: the motor performance pattern increased over the months in both groups, with variability in the total scores at all ages. The preterm group presented a higher mean score than shown by the full-term group between one and four months of age. In the full-term group, the motor acquisition rate was higher from age newborn to one month than from age three to four months. It was also found that the caregivers of the preterm infants began toy stimulation earlier than did the caregivers of the full-term infants. Both groups presented mean scores below the TIMP values., Conclusions: the preterm infants presented a pattern of motor development similar to the typical pattern regarding the sequence of abilities achieved. The preterm infants also presented a faster rate during the neonate period at one month of age. This suggests that correction for prematurity is unnecessary for preterm infants with these characteristics and that follow-up programs should instruct parents and caregivers to begin stimulation with toys at one month of age, thereby providing early exploration of various motor skills.