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PubMed Journals Articles About "Energetics" RSS

14:28 EDT 23rd September 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 122

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.

Towards Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach.

In previous work on the performance of multiconfigurational second-order perturbation theory (CASPT2) in describing spin state energetics in first-row transition metal systems [J. Chem. Theory Comput. 2017, 13, 537-553], we showed that standard CASPT2 works well for valence correlation but does not describe the metal semicore (3s3p) correlation effects accurately. This failure is partially responsible for the well-known bias towards high-spin states of CASPT2. In this paper, we expand our previous work and ...

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...

Impaired Mitochondrial Energetics Characterize Poor Early Recovery Of Muscle Mass Following Hind Limb Unloading In Old Mice.

The progression of age-related sarcopenia can be accelerated by impaired recovery of muscle mass following periods of disuse due to illness or immobilization. However, the mechanisms underlying poor recovery of aged muscle following disuse remain to be delineated. Recent evidence suggests that mitochondrial energetics play an important role in regulation of muscle mass. Here, we report that 22-24 month old mice with low muscle mass and low glucose clearance rate also display poor early recovery of muscle ma...

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...

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...

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...

Voltammetric Perspectives on the Acidity Scale and H/HProcess in Ionic Liquid Media.

Nonhaloaluminate ionic liquids (ILs) have received considerable attention as alternatives to molecular solvents in diverse applications spanning the fields of physical, chemical, and biological science. One important and often overlooked aspect of the implementation of these designer solvents is how the properties of the IL formulation affect (electro)chemical reactivity. This aspect is emphasized herein, where recent (voltammetric) studies on the energetics of proton (H) transfer and electrode reaction mec...

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)...

Comparative CHARMM and AMOEBA Simulations of Lanthanide Hydration Energetics and Experimental Aqueous-Solution Structures.

The accurate understanding of metal ion hydration in solutions is a prerequisite for predicting its stability, reactivity, and solubility. Herein additive CHARMM force field parameters were developed to enable molecular dynamics (MD) simulations of lanthanide (Ln) speciation in water. Quantitatively similar to the much more resource intensive polarizable AMOEBA potential, the CHARMM simulations reproduce the experimental hydration free energies and correlations in the first shell (Ln-oxygen distance and hyd...

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...

The Immediate Effect of Foot Orthoses on Subtalar Joint Mechanics and Energetics.

Foot orthoses maybe used in the management of musculoskeletal disorders related to abnormal subtalar joint (STJ) pronation. However, the precise mechanical benefits of foot orthoses for preventing injuries associated with the STJ are not well understood. The aim of this study was to investigate the immediate effect of foot orthoses on the energy absorption requirements of the STJ and subsequently tibialis posterior (TP) muscle function.

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 ...

Rapid exhaustion of auditory neural conduction in a prototypical mitochondrial disease, Friedreich ataxia.

In patients with Friedreich ataxia (FRDA), mitochondrial failure leads to impaired cellular energetics. Since many FRDA patients have impaired hearing in noise, we investigated the objective consequences on standard auditory brainstem-evoked responses (ABRs).

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.


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