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PubMed Journals Articles About "Energetics" RSS

03:08 EDT 16th July 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 129

Improving post-detonation energetics residues estimations for the Life Cycle Environmental Assessment process for munitions.

The Life Cycle Environmental Assessment (LCEA) process for military munitions tracks possible environmental impacts incurred during all phases of the life of a munition. The greatest energetics-based emphasis in the current LCEA process is on manufacturing. A review of recent LCEAs indicates that energetics deposition on ranges from detonations and disposal during training is only peripherally examined through assessment of combustion products derived from closed-chamber testing or models. These assessments...


Multidimensional mitochondrial energetics: Application to the study of electron leak and hydrogen peroxide metabolism.

Oxygen consumption is a valuable tool to link with measurements of mitochondrial electron leakage to form reactive oxygen species (ROS), which in mitochondria is predominantly superoxide and H2O2. However, oxygen consumption may respond differently to changes in conditions than superoxide/H2O2 production does, complicating the use of respiration as a sole indicator of mitochondrial energetics. The same equipment that is valuable for fluorescent monitoring of H2O2 efflux provides a straightforward means of e...

A Quantitative Assessment of the Energetics of Dopamine Translocation by Human Dopamine Transporter.

Computational evaluation of the energetics of substrate binding, transport and release events of neurotransmitter transporters at the molecular level is a challenge, as the structural transitions of these membrane proteins involve coupled global and local changes that span time scales of several orders of magnitude, from nanoseconds to seconds. Here, we provide a quantitative assessment of the energetics of dopamine (DA) translocation through the human DA transporter (hDAT), using a combination of molecular...


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...

Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions.

We propose a new approach to the determination of accurate electronic energies that are equivalent to the results of high-level coupled-cluster (CC) calculations. The approach is based on merging the CC(P;Q) formalism, which corrects energies obtained with an arbitrary truncation in the cluster operator, with the stochastic configuration interaction and CC ideas. The advantages of the proposed methodology are illustrated by molecular examples, where the goal is to recover the energetics obtained in the CC c...

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 ...

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...

Ab initio surface properties of Ag-Sn alloys: implications for lead-free soldering.

Ag and Sn are the major components of solder alloys adopted to assemble printed circuit boards. The qualities that make them the alloys of choice for the modern electronic industry are related to their physical and chemical properties. For corrosion resistance and solderability, surface properties are particularly important. Yet, atomic-level information about the surfaces of these alloys is not known. Here we fill this gap by presenting an extensive ab initio investigation of composition, energetics, struc...

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...

Salt-Induced Thermoresponsivity of Cross-Linked Polymethoxyethylaminophosphazene Hydrogels: Energetics of the Volume Phase Transition.

Biodegradable hydrogels of cross-linked polymethoxyethylaminophosphazenes (PMOEAP) of various cross-linking density and apparent subchain hydrophobicity were investigated by high-sensitivity differential scanning calorimetry and equilibrium swelling measurements. The volume phase transition of the hydrogels was found to be induced by salts of weak polybasic acids. The transition parameters were determined depending on pH, the phosphate concentration, cross-linking density and apparent hydrophobicity of the ...

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...

Quantitative analysis of intraventricular flow-energetics and vortex in ischaemic hearts.

This study investigated the intraventricular flow dynamics in ischaemic heart disease patients.

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)...

Cellular Origin of 18FFDG-PET Imaging Signals During Ceftriaxone-Stimulated Glutamate Uptake: Astrocytes and Neurons.

Ceftriaxone stimulates astrocytic uptake of the excitatory neurotransmitter glutamate, and it is used to treat glutamatergic excitotoxicity that becomes manifest during many brain diseases. Ceftriaxone-stimulated glutamate transport was reported to drive signals underlying [18F]fluorodeoxyglucose-positron emission tomographic ([18F]FDG-PET) metabolic images of brain glucose utilization and interpreted as supportive of the notion of lactate shuttling from astrocytes to neurons. This study draws attention to ...

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 ...

Combinatorial Discovery of Lanthanum-Tantalum Oxynitride Solar Light Absorbers with Dilute Nitrogen for Solar Fuels Applications.

Oxynitrides with the photoelectrochemical stability of oxides and desirable band energetics of nitrides comprise a promising class of materials for solar photochemistry. Challenges in synthesizing a wide variety of oxynitride materials has limited exploration of this class of functional materials, which we address using a reactive co-sputtering combined with rapid thermal processing method to synthesize multi-cation-multi-anion libraries. We demonstrate the synthesis of a LaxTa1-xOyNz thin film composition ...

Titin cardiomyopathy leads to altered mitochondrial energetics, increased fibrosis and long-term life-threatening arrhythmias.

Truncating titin variants (TTNtv) are the most prevalent genetic cause of dilated cardiomyopathy (DCM). We aim to study clinical parameters and long-term outcomes related to the TTNtv genotype and determine the related molecular changes at tissue level in TTNtv DCM patients.

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...


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