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PubMed Journals Articles About "Energetics" RSS

13:35 EST 16th November 2018 | BioPortfolio

Energetics PubMed articles on BioPortfolio. Our PubMed references draw on over 21 million records from the medical literature. Here you can see the latest Energetics articles that have been published worldwide.

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Showing "Energetics" PubMed Articles 1–25 of 124

Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca_{2}RuO_{4}.

This Letter uses density functional, dynamical mean field, and Landau-theory methods to elucidate the interplay of electronic and structural energetics in the Mott metal-insulator transition. A Landau-theory free energy is presented that incorporates the electronic energetics, the coupling of the electronic state to local distortions and the coupling of local distortions to long-wavelength strains. The theory is applied to Ca_{2}RuO_{4}. The change in lattice energy across the metal-insulator transition is ...


Monitoring Age-Group Swimmers Over a Training Macrocycle: Energetics, Technique, and Anthropometrics.

Zacca, R, Azevedo, R, Chainok, P, Vilas-Boas, JP, Castro, FAdS, Pyne, DB, and Fernandes, RJ. Monitoring age-group swimmers over a training macrocycle: energetics, technique, and anthropometrics. J Strength Cond Res XX(X): 000-000, 2018-The aim of this study was to quantify changes and contributions of energetic, technique, and anthropometric profiles across the first training macrocycle (16-week) in a traditional 3-peak swimming season. Twenty-four age-group swimmers (10 boys and 14 girls age 14.4 ± 0.9 ye...

Recent Advances and Advisable Applications of Bond Energetics in Organic Chemistry.

Most organic transformation involves cleavage and formation of various covalent bonds, and naturally, can be regarded as a process of bond reorganization, which should be intrinsically related to bond energies (e.g., pKa, BDE, etc.). However, in many cases such as in C-H bond activation/functionalization, direct correspondence between the bond energy and reaction rate or other relevant properties is only occasionally observed when applying the bond data by simple rules like the Linear Free-energy Relationsh...


Protecting the Ventilated Lung - Vascular Surge and Deflation Energetics.

Energetics and electronic structures of perylene confined in carbon nanotubes.

The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a sem...

Energetics and Electronic Structure of Triangular Hexagonal Boron Nitride Nanoflakes.

We studied the energetics and electronic structures of hexagonal boron nitrogen (h-BN) nanoflakes with hydrogenated edges and triangular shapes with respect to the edge atom species. Our calculations clarified that the hydrogenated h-BN nanoflakes with a triangular shape prefer the N edges rather than B edges irrespective of the flake size. The electronic structure of hydrogenated h-BN nanoflakes depends on the edge atom species and their flake size. The energy gap between the lowest unoccupied (LU) and the...

How inter-subunit contacts in the membrane domain of complex I affect proton transfer energetics.

The respiratory complex I is a redox-driven proton pump that employs the free energy released from quinone reduction to pump protons across its complete ca. 200 Å wide membrane domain. Despite recently resolved structures and molecular simulations, the exact mechanism for the proton transport process remains unclear. Here we combine large-scale molecular simulations with quantum chemical density functional theory (DFT) models to study how contacts between neighboring antiporter-like subunits in the membr...

How the ligand-induced reorganization of protein internal energies is coupled to conformational events.

Here, we introduce a novel computational method to identify the protein substructures most likely to support the functionally-oriented structural deformations that occur upon ligand-binding. To this aim, we study of the modulation of protein energetics along the trajectory of a Molecular Dynamics simulation of different proteins in the presence and in the absence of their respective ligands, namely human FGF, human second PDZ from human PTP1E/PTPL1, and the N terminal domain of human Hsp90. The method is ba...

Ag+ and Polycyclic Aromatic Hydrocarbons: A Comprehensive Theoretical Study of Interactions.

The first comprehensive and systematic theoretical exploration of the bonding nature and energetics of the interactions between Ag(I) cation and a wide set of pi-ligands was accomplished. Application of two energy decomposition schemes based on different ideas, namely, NBO-NEDA and EDA-NOCV, allowed shedding light on the nature of the bonding and its energetics. Importantly, our results unambiguously indicate that reliable results can be obtained only if using more than one theoretical approach. All methods...

The DNA Repair Protein OGG1 Protects Against Obesity by Altering Mitochondrial Energetics in White Adipose Tissue.

Obesity and related metabolic pathologies represent a significant public health concern. Obesity is associated with increased oxidative stress that damages genomic and mitochondrial DNA. Oxidatively-induced lesions in both DNA pools are repaired via the base-excision repair pathway, initiated by DNA glycosylases such as 8-oxoguanine DNA glycosylase (OGG1). Global deletion of OGG1 and common OGG1 polymorphisms render mice and humans susceptible to metabolic disease. However, the relative contribution of mito...

Mitophagy Directs Muscle-Adipose Crosstalk to Alleviate Dietary Obesity.

The quality of mitochondria in skeletal muscle is essential for maintaining metabolic homeostasis during adaptive stress responses. However, the precise control mechanism of muscle mitochondrial quality and its physiological impacts remain unclear. Here, we demonstrate that FUNDC1, a mediator of mitophagy, plays a critical role in controlling muscle mitochondrial quality as well as metabolic homeostasis. Skeletal-muscle-specific ablation of FUNDC1 in mice resulted in LC3-mediated mitophagy defect, leading t...

When is Ligand pK a Good Descriptor for Catalyst Energetics? In Search of Optimal CO Hydration Catalysts.

We present a detailed study of nearly 70 Zn molecular catalysts for CO2 hydration from four diverse ligand classes ranging from well-studied carbonic anhydrase mimics (e.g., cyclen) to new structures we obtain by leveraging diverse hits from large organic libraries. Using kinetic analysis and establishing linear free energy relationships, we confirm turnover to be sensitive to relative thermodynamic stability of reactive hydroxyl and bound bicarbonate moieties. We observe a wide range of thermodynamic stabi...

Nanoscale Control of Oxygen Defects and Metal-Insulator Transition in Epitaxial Vanadium Dioxides.

Strongly correlated vanadium dioxide (VO2) is one of the most promising materials to exhibit temperature-driven, metal-insulator transition (MIT) near room temperature. The ability to manipulate the MIT at nanoscale offers both an insight to understand the energetics of phase transition and a promising potential for nanoelectronic devices. In this work, we study nanoscale electrical modifications of the MIT in epitaxial VO2 thin films using a combined approach with scanning probe microscopy (SPM) and theore...

Energetics of Swimming With Hand Paddles of Different Surface Areas.

Crocker, GH, Moon, JF, Nessler, JA, and Newcomer, SC. Energetics of swimming with hand paddles of different surface areas. J Strength Cond Res XX(X): 000-000, 2018-Hand paddles are one of the most common training aids used by the competitive swimmer, yet little is known regarding how hand paddle surface area affects the metabolic cost of transport (COT) while swimming. The purpose of this study was to determine how altering hand paddle size affects energy use during submaximal, front-crawl (i.e., freestyle)...

Properties of traditional bamboo carrying poles have implications for user interactions.

Compliant bamboo poles have long been used for load carriage in Asian cultures. Although this custom differs from Western conventions of rigid body attachments (e.g. backpack), potential benefits include reduced peak shoulder forces as well as metabolic transport cost savings. Evidence that carrying a flexible pole benefits locomotion remains mixed, perhaps in part because the properties of pole design (e.g. bamboo material, structural geometry, etc.) have largely been neglected. These properties influence ...

Integration of cardiac energetics, function and histology from isolated rat hearts perfused with doxorubicin and doxorubicin-ol; a model for use in drug safety evaluations.

The isolated rat heart (Langendorff) assay combined with NMR spectroscopy and histology were used to elucidate functional, metabolic, and histological signs of cardiotoxicity resulting from acute exposure to clinically relevant concentrations of doxorubicin and its metabolite dox-ol. Doxorubicin blood concentrations and pharmacokinetic parameters were assessed following a clinically relevant dose of 2 mg/kg in order to select concentrations for isolated heart perfusions. Isolated rat hearts were exposed t...

The AmP project: Comparing species on the basis of dynamic energy budget parameters.

We developed new methods for parameter estimation-in-context and, with the help of 125 authors, built the AmP (Add-my-Pet) database of Dynamic Energy Budget (DEB) models, parameters and referenced underlying data for animals, where each species constitutes one database entry. The combination of DEB parameters covers all aspects of energetics throughout the full organism's life cycle, from the start of embryo development to death by aging. The species-specific parameter values capture biodiversity and can no...

Facet-Dependent Kinetics and Energetics of Hematite for Solar Water Oxidation Reactions.

The performance of a photoelectrochemical (PEC) system is highly dependent on the charge separation, transport and transfer characteristics at the photoelectrode|electrolyte interface. Of the factors that influence the charge behaviors, the crystalline facets of the semiconductor in contact with the electrolyte play an important role but has been poorly studied previously. Here, we present a study aimed at understanding how the different facets of hematite affect the charge separation and transfer behaviors...

Promoting Diversity in the Cytoskeleton through STEM-Structural Transitions and Energetics of Microtubule Subunits.

All microtubules assemble from tubulin subunits, but the functional impact of tubulin isotypes has been unclear. Reporting in Developmental Cell, Chaaban et al. (2018) and Ti et al. (2018) show that tubulin isotypes differ in their conformational flexibility, which alters microtubule dynamics and architecture, yet maintain "lock-and-key" interactions with neighbors.

Prevention and Disintegration of Human Serum Albumin Fibrils Under Physiological Conditions: Biophysical Aspects.

An anomaly in the protein folding process can lead to aggregation or fibrillation of proteins which has been related to neurodegenerative and peripheral diseases. Therefore, it is important to understand the mechanism of prevention of aggregation/fibrillation and to design suitable inhibitors for this process. Literature information suggests that most of the work on these systems has been done on heat induced fibrils (57oC to 65oC). As a step ahead, in the present study, efforts have been made to understand...

Principle of K/Na selectivity in the active site of group II intron at various stages of self-splicing pathway.

Group II introns are ribozymes which can catalyze its own splicing and relegate itself. They share common structural features and are evolutionarily related to eukaryotic spliceosome. Hence, group II introns are an excellent model system for understanding the mechanism of RNA-splicing in gene expression. Recent advancement of structural studies has provided x-ray structures of group II intron at different stages (Pre-hydrolytic, post-hydrolytic and free intron) of splicing pathway and revealed heteronuclear...

Spin States and Other Ligand-Field States of Aqua Complexes Revisited with Multireference Ab Initio Calculations Including Solvation Effects.

High-level multireference (CASPT2, NEVPT2) calculations are reported for aqua complexes of transition metal aqua complexes with electronic configurations from (3d) to (3d). We focus on the experimentally evidenced excitation energies to their various ligand-field states, including different spin states. By employing models accounting for both explicit and implicit solvation, we find that solvation effect may contribute up to 0.5 eV to the excitation energies, depending on the charge of ion and character of ...

Trans-life cycle acclimation to experimental ocean acidification affects gastric pH homeostasis and larval recruitment in the sea star Asterias rubens.

Experimental simulation of near-future ocean acidification (OA) has been demonstrated to affect growth and development of echinoderm larval stages through energy allocation towards ion and pH compensatory processes. To date, it remains largely unknown how major pH regulatory systems and their energetics are affected by trans-generational exposure to near-future acidification levels.

The Role of the Midfoot in Drop Landings.

The midfoot is instrumental to foot function; however, quantifying its roles in human movement have been difficult. A forceful dynamic activity like landing may help elucidate the midfoot's contribution to foot energetics and function. The main purpose of this study was to measure midtarsal joint kinematics and kinetics during a barefoot single-leg landing task. A secondary aim of this study was to explore the relationship between static foot posture and dynamic midfoot function.

At the core of the socio-ecological transition: Agroecosystem energy fluxes in Austria 1830-2010.

Analyses of energy efficiency in biomass production offer important insights in the context of sustainable land management and biomass production. However, much of the previous research on the topic has focused on the energy efficiency of either food or energy provision. Only recently, comprehensive analyses at the total agroecosystem level have been operationalized, studying long-term change in agroecosystem energetics in the course of the socio-ecological transition. We contribute to this line of research...


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