The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry.

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.

Malnutrition according to the GLIM criteria with kidney dysfunction is associated with increased mortality in hospitalized patients with cardiovascular disease: A retrospective cohort study.

Background & Aims: Cardiovascular disease (CVD) is a significant cause of mortality and rising healthcare costs, involving numerous chronic and nutritional risk. Although several studies have reported that malnutrition based on the Global Leadership Initiative on Malnutrition (GLIM) criteria is associated with mortality in patients with CVD, they have not evaluated this association in terms of malnutrition severity (moderate or severe). Furthermore, the relationship between malnutrition combined with renal dysfunction, a risk factor for death in CVD patients, and mortality has not been previously evaluated.

Stomatal ozone uptake of a Quercus serrata stand based on sap flow measurements with calibrated thermal dissipation sensors.

The amount of ozone absorbed by the tree leaves is a critical factor determining the ozone effects on forest trees. Stomatal ozone uptake of a forest canopy can be estimated from the ozone concentration and canopy conductance (g) determined by the sap-flow-based method. This method measures sap flow as a metric of crown transpiration and then derives g.

Neuromuscular activation of the quadriceps femoris, including the vastus intermedius, during isokinetic knee extensions.

The purpose of this study was to compare the neuromuscular activation patterns of the individual muscles of the quadriceps femoris (QF), including the vastus intermedius (VI), during isokinetic concentric (CON) and eccentric (ECC) contractions. Thirteen healthy men performed maximum isokinetic CON and ECC knee extensions at angular velocities of 30, 90, and 120°/sec at knee joint angles from 80 to 180° (180° = full extension). The surface electromyographic (EMG) activities of the four individual muscles of the QF were recorded.

Cap analogs with a hydrophobic photocleavable tag enable facile purification of fully capped mRNA with various cap structures.

Starting with the clinical application of two vaccines in 2020, mRNA therapeutics are currently being investigated for a variety of applications. Removing immunogenic uncapped mRNA from transcribed mRNA is critical in mRNA research and clinical applications. Commonly used capping methods provide maximum capping efficiency of around 80-90% for widely used Cap-0- and Cap-1-type mRNAs.

Designing rice panicle architecture via developmental regulatory genes.

Rice panicle architecture displays remarkable diversity in branch number, branch length, and grain arrangement; however, much remains unknown about how such diversity in patterns is generated. Although several genes related to panicle branch number and panicle length have been identified, how panicle branch number and panicle length are coordinately regulated is unclear. Here, we show that panicle length and panicle branch number are independently regulated by the genes /, /, and /.

Genetic basis controlling rice plant architecture and its modification for breeding.

The shoot and root system architectures are fundamental for crop productivity. During the history of artificial selection of domestication and post-domestication breeding, the architecture of rice has significantly changed from its wild ancestor to fulfil requirements in agriculture. We review the recent studies on developmental biology in rice by focusing on components determining rice plant architecture; shoot meristems, leaves, tillers, stems, inflorescences and roots.

Borazine Promoted Growth of Highly Oriented Thin Films.

We report on a phenomenon, where thin films sputter-deposited on single-crystalline AlO(0001) substrates exposed to borazine─a precursor commonly used for the synthesis of hexagonal boron nitride layers─are more highly oriented than those grown on bare AlO(0001) under the same conditions. We observed this phenomenon in face-centered cubic Pd, body-centered cubic Mo, and trigonal TaC thin films grown on AlO(0001). Interestingly, intermittent exposure to borazine during the growth of TaC thin films on TaC yields better crystallinity than direct deposition of monolithic TaC.

Pharmacologic Comparison of High-Dose Hesperetin and Quercetin on MDCK II Cell Viability, Tight Junction Integrity, and Cell Shape.

The modulation of tight junction (TJ) integrity with small molecules is important for drug delivery. High-dose baicalin (BLI), baicalein (BLE), quercetin (QUE), and hesperetin (HST) have been shown to open TJs in Madin-Darby canine kidney (MDCK) II cells, but the mechanisms for HST and QUE remain unclear. In this study, we compared the effects of HST and QUE on cell proliferation, morphological changes, and TJ integrity.

Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals.

Second-order N-electron valence state perturbation theory (NEVPT2) is an exactly size-consistent and intruder-state-free multi-reference theory. To accelerate the NEVPT2 computation, Guo and Neese combined it with the local pair-natural orbital (PNO) method using the projected atomic orbitals (PAOs) as the underlying local basis [Guo et al., J.

COVID-19 triggered residential behavioral changes and electricity consumption of detached houses in Japan.

Many studies conducted previously have reported that due to lockdowns or stay-at-home orders associated with the COVID-19 pandemic in April 2020 residential power consumption has increased in countries, particularly in cities worldwide. This study compared the power consumption of 1,339 detached houses in Japan over the past three years as well as a year after the pandemic and analyzed living behavioral changes in the 12 months after the pandemic using a questionnaire survey of occupants. As of March 2021, which is after 12 months of the beginning of the pandemic, it was confirmed that the way of life had returned to almost normal, and as a factor in increasing consumption, working from home would remain the only behavioral change that may take root in Japanese society.

Policy frameworks and regulations for the research and development of cell-based meats: Systematic literature review.

Cell-based meats have been discussed in terms of improving sensory factors for consumer acceptance and remedying the environmental problems of conventional livestock production. The improvement accompanies the modification of the production process and the consumption habit regarding cell-based meats. This review analyzed the current status of policies that promote cell-based meats, the related literature, and policy frameworks for the regulation and promotion of cell-based meats in the European Union, Singapore, the United States, Israel, and Japan.

High-throughput analysis of anthocyanins in horticultural crops using probe electrospray ionization tandem mass spectrometry (PESI/MS/MS).

Plant secondary metabolites exhibit various horticultural traits. Simple and rapid analysis methods for evaluating these metabolites are in demand in breeding and consumer markets dealing with horticultural crops. We applied probe electrospray ionization (PESI) to evaluate secondary metabolite levels in horticultural crops.

Target pollen isolation using automated infrared laser-mediated cell disruption.

Single-cell analysis is important to understand how individual cells work and respond at the cell population level. Experimental single-cell isolation techniques, including dilution, fluorescence-activated cell sorting, microfluidics, and micromanipulation, have been developed in recent decades. However, such applications typically require large cell populations and skilled professionals.

Electric and Magnetic Tuning of Gilbert Damping Constant in LSMO/PMN-PT(011) Heterostructure.

Electric field control of magnetodynamics in magnetoelectric (ME) heterostructures has been the subject of recent interest due to its fundamental complexity and promising applications in room temperature devices. The present work focuses on the tuning of magnetodynamic parameters of epitaxially grown ferromagnetic (FM) LaSrMnO(LSMO) on a ferro(piezo)electric (FE) Pb(MgNb)O-PbTiO(PMN-PT) single crystal substrate. The uniaxial magnetic anisotropy of LSMO on PMN-PT confirms the ME coupling at the FM/FE heterointerface.

Neuronal responses of melanin-concentrating hormone and corticotropin-releasing hormone to background color in the self-fertilizing fish, Kryptolebias marmoratus.

We examined neuronal responses of hypothalamic melanin-concentrating hormone (MCH) and corticotropin-releasing hormone (CRH) to background color in the self-fertilizing fish, Kryptolebias marmoratus. Fish were individually reared in lidless white or black cylindrical plastic containers for 15 days. The number of MCH-immunoreactive (ir) cell bodies in the nucleus lateralis tuberis (NLT) of the hypothalamus was significantly greater in the white-acclimated fish, while no significant differences were observed in the nucleus anterior tuberis (NAT) of the hypothalamus.

The role of orexin neuron activity in sleep/wakefulness regulation.

Orexin (also known as hypocretin) is a neuropeptide exclusively synthesized in the neurons of the lateral hypothalamus (LH). Initially orexin was thought to be involved in the regulation of feeding behavior. However, it is now known to also be a critical regulator of sleep/wakefulness, especially the maintenance of wakefulness.

Comorbid psychiatric disorders and long-term survival after liver transplantation in transplant facilities with a psychiatric consultation-liaison team: a multicenter retrospective study.

Objective: Comorbid psychiatric disorders negatively affect the survival rate of patients with some physical disorders. In liver transplant recipients, various psychiatric disorders have been identified as worsening prognosis. However, little is known about how the presence of any comorbid (overall) disorders affect the survival rate of transplant recipients.

A Concurrent Framework for Constrained Inverse Kinematics of Minimally Invasive Surgical Robots.

Minimally invasive surgery has undergone significant advancements in recent years, transforming various surgical procedures by minimizing patient trauma, postoperative pain, and recovery time. However, the use of robotic systems in minimally invasive surgery introduces significant challenges related to the control of the robot's motion and the accuracy of its movements. In particular, the inverse kinematics (IK) problem is critical for robot-assisted minimally invasive surgery (RMIS), where satisfying the remote center of motion (RCM) constraint is essential to prevent tissue damage at the incision point.

GBScleanR: robust genotyping error correction using a hidden Markov model with error pattern recognition.

Reduced-representation sequencing (RRS) provides cost-effective and time-saving genotyping platforms. Despite the outstanding advantage of RRS in throughput, the obtained genotype data usually contain a large number of errors. Several error correction methods employing the hidden Markov model (HMM) have been developed to overcome these issues.

MPK12 in stomatal CO signaling: function beyond its kinase activity.

Protein phosphorylation is a major molecular switch involved in the regulation of stomatal opening and closure. Previous research defined interaction between MAP kinase 12 and Raf-like kinase HT1 as a required step for stomatal movements caused by changes in CO concentration. However, whether MPK12 kinase activity is required for regulation of CO -induced stomatal responses warrants in-depth investigation.

MORE PANICLES 3, a natural allele of OsTB1/FC1, impacts rice yield in paddy fields at elevated CO levels.

Improving crop yield potential through an enhanced response to rising atmospheric CO levels is an effective strategy for sustainable crop production in the face of climate change. Large-sized panicles (containing many spikelets per panicle) have been a recent ideal plant architecture (IPA) for high-yield rice breeding. However, few breeding programs have proposed an IPA under the projected climate change.