The effect of adding pyridoxine to soybean lecithin-based extender on goat semen quality parameters after the freeze-thawing process.

BACKGROUND: Supplementing the semen extender with various antioxidants can increase the quality of semen. AIMS: The aim of the present study was to investigate the addition of pyridoxine (vitamin B6), a phenolic compound with antioxidant properties, to soybean lecithin extender on motility and quality indices of goat sperm after freezing-thawing process. METHODS: Semen was collected at weekly intervals from four Mahabadi goats, mixed, and was divided into 7 subsamples. They were then diluted with the basal extender supplemented with 0, 2, 4, 6, 8, 10, and 12 mM pyridoxine. Following freeze-thawing process, quality parameters such as sperm motility characteristics, viability, plasma membrane integrity, and malondialdehyde content were determined. RESULTS: The results showed that pyridoxine at the level of 6 mM caused the highest total motility rate (P<0.05). Progressive sperm motility was highest at the 4, 6, and 8 mM pyridoxine (P<0.05). Although the control group showed the least progressive motility, it was not statistically significantly different from the 12 mM level. Among the pyridoxine levels, the 6 mM level recorded the best performance in term of plasma membrane integrity, sperm viability, and decreasing malondialdehyde concentration compared to the control group (P<0.05). CONCLUSION: The findings indicated that soybean lecithin extender supplemented with 6 mM pyridoxine can improve motility and quality parameters such as viability, plasma membrane integrity, and reduce oxidative stress of goat sperm after thawing.

Theoretical investigation of a novel xylene-based light-driven unidirectional molecular motor.

In this study, the working mechanism of the first light-driven rotary molecular motors used to control an eight-base-pair DNA hairpin has been investigated. In particular, this linker was reported to have promising photophysical properties under physiological conditions, which motivated our work at the quantum mechanical level. Cis-trans isomerization is triggered by photon absorption at wavelengths ranging 300 nm-400 nm, promoting the rotor to the first excited state, and it is mediated by an energy-accessible conical intersection from which the ground state is reached back. The interconversion between the resulting unstable isomer and its stable form occurs at physiological conditions in the ground state and is thermally activated. Here, we compare three theoretical frameworks, generally used in the quantum description of medium-size chemical systems: Linear-Response Time-Dependent Density Functional Theory (LR-TDDFT), Spin-Flip TDDFT (SF-TDDFT), and multistate complete active space second-order perturbation theory on state-averaged complete active space self consistent field wavefunctions (MS-CASPT2//SA-CASSCF). In particular, we show the importance of resorting to a multireference approach to study the rotational cycle of light-driven molecular motors due to the occurrence of geometries described by several configurations. We also assess the accuracy and computational cost of the SF-TDDFT method when compared to MS-CASPT2 and LR-TDDFT.

GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems.

GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented.

Dynamics of drops ­ Formation, growth, oscillation, detachment, and coalescence.

Single drops or bubbles are frequently used for the characterization of liquid-fluid interfaces. Their advantage is the small volume and the various protocols of their formation. Thus, several important methods are based on single drops and bubbles, such as capillary pressure and profile analysis tensiometry. However, these methods are often applied under dynamic conditions, although their principles are defined under equilibrium conditions. Thus, specific attention has to be paid when these methods are used beyond certain limits. In many cases, computational fluid dynamics (CFD) simulations have allowed researchers, to extend these limits and to gain important information on the interfacial dynamics. Examples discussed here are the capillary pressure tensiometry used for short time and profile analysis tensiometry for long time dynamic interfacial tension measurements, the oscillating drop methods for measuring dilational visco-elasticity. For measuring the coalescence of two drops the liquid dynamics of the subsequently formed liquid bridges have to be considered. In this paper, a thorough review of important experimental and computational findings, related to the dynamics of drops, including its formation, growth, oscillation, detachment, and coalescence is presented. Emphasis is however on some selected important developments. In addition, the paper tries to predict the main directions of advancement in interfacial research for the near future.

Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole.

There has been a substantial amount of theoretical investigations on the photodynamics of pyrrole, often relying on surface hopping techniques or, if fully quantal, confining the study to the lowest two or three singlet states. In this study we extend ab initio based quantum dynamical investigations to cover simultaneously the lowest five singlet states, two π-σ∗ and two π-π∗ excited states. The underlying potential energy surfaces are obtained from large-scale MRCI ab initio computations. These are used to extract linear and quadratic vibronic coupling constants employing the corresponding coupling models. For the N-H stretching mode Q(24) an anharmonic treatment is necessary and also adopted. The results reveal a sub-picosecond internal conversion from the S(4) (π-π∗) state, corresponding to the strongly dipole-allowed transition, to the S(1) and S(2) (π-σ∗) states and, hence, to the ground state of pyrrole. The significance of the various vibrational modes and coupling terms is assessed. Results are also presented for the dissociation probabilities on the three lowest electronic states.