36,419 results match your criteria level thermodynamic

High temperature stress induces expression of CYP450 genes and contributes to insecticide tolerance in Liriomyza trifolii.

Pestic Biochem Physiol 2021 May 10;174:104826. Epub 2021 Mar 10.

College of Horticulture and Plant Protection & Institute of Applied Entomology, Yangzhou University, Yangzhou, China; Joint International Research Laboratory of Agriculture and Agri-Product Safety, Yangzhou University, Yangzhou, China. Electronic address:

Liriomyza trifolii is an invasive leafminer fly that inflicts damage on many horticultural and vegetable crops. In this study, the effects of elevated temperatures on L. trifolii tolerance to insecticides abamectin (AB), monosultap (MO) and a mixture of abamectin and monosultap (AM) were firstly investigated, then five CYP450 genes (LtCYPs) were cloned, and expression patterns and NADPH cytochrome C reductase (NCR) activity in L. Read More

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Peptidoglycans modulating the interaction of a bactericide compound with lipids at the air-water interface.

Chem Phys Lipids 2021 Apr 7:105082. Epub 2021 Apr 7.

Department of Chemistry, Federal University of São Paulo, Diadema, SP, Brazil. Electronic address:

A known monoterpene, named γ-terpineol, was incorporated in mixed Langmuir monolayers composed of dipalmitoyl-phosphoethanolamine (DPPE) and peptidoglycans as a model of microbial membranes. Surface pressure and surface potential isotherms, dynamical surface rheology, Brewster angle microscopy (BAM), and infrared spectroscopy were employed to characterize the compound-membrane interactions. The compound expanded monolayers denoting repulsive interactions. Read More

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Dynamically probing ATP-dependent RHA-assisted RNA structure conversion using single molecule fluorescence resonance energy transfer.

Protein Sci 2021 Apr 10. Epub 2021 Apr 10.

Joint International Research Laboratory of Animal Health and Food Safety of Ministry of Education & Single Molecule Nanometry Laboratory (Sinmolab), Nanjing Agricultural University, Nanjing, Jiangsu, China.

RNA helicase A (RHA) as a member of DExH-box subgroup of helicase superfamily II, participates in diverse biological processes involved in RNA metabolism in organisms, and these RNA-mediated biological processes rely on RNA structure conversion. However, how RHA regulate the RNA structure conversion was still unknown. In order to unveil the mechanism of RNA structure conversion mediated by RHA, single molecule fluorescence resonance energy transfer (smFRET) was adopted to in our assay, and substrates RNA were from internal ribosome entry site (IRES) of foot-and-mouth disease virus (FMDV) genome. Read More

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Levels, distributions, and seasonal variations of polycyclic aromatic hydrocarbons (PAHs) in ambient air and pine components.

Environ Monit Assess 2021 Apr 9;193(5):253. Epub 2021 Apr 9.

Department of Environmental Engineering, Faculty of Engineering, Bursa Uludag University, 16059, Nilüfer, Bursa, Turkey.

Pine tree (Pinus pinea) components have been used as passive air samples for determining atmospheric polycyclic aromatic hydrocarbon (PAH) concentrations. Our results indicated that pine needles and branches were found to be statistically successful in describing the ambient air. Monthly pine needles, branches (1- and 2-year-old) and ambient air samples were collected for 1 year to identify molecular distributions and temporal concentrations of PAHs in a suburban-industrial area. Read More

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Molecular Pumps and Motors.

J Am Chem Soc 2021 Apr 8. Epub 2021 Apr 8.

Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, United States.

Pumps and motors are essential components of the world as we know it. From the complex proteins that sustain our cells, to the mechanical marvels that power industries, much we take for granted is only possible because of pumps and motors. Although molecular pumps and motors have supported life for eons, it is only recently that chemists have made progress toward designing and building artificial forms of the microscopic machinery present in nature. Read More

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Molecular Simulations and Mechanistic Analysis of the Effect of CO Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene.

Macromolecules 2020 May 11;53(10):3669-3689. Epub 2020 May 11.

School of Chemical Engineering, National Technical University of Athens, Athens, Greece.

A simulation strategy encompassing different scales was applied to the systematic study of the effects of CO uptake on the properties of atactic polystyrene (aPS) melts. The analysis accounted for the influence of temperature between 450 and 550 K, polymer molecular weights () between 2100 and 31000 g/mol, and CO pressures up to 20 MPa on the volumetric, swelling, structural, and dynamic properties of the polymer as well as on the CO solubility and diffusivity by performing molecular dynamics (MD) simulations of the system in a fully atomistic representation. A hierarchical scheme was used for the generation of the higher polymer systems, which consisted of equilibration at a coarse-grained level of representation through efficient connectivity-altering Monte Carlo simulations, and reverse-mapping back to the atomistic representation, obtaining the configurations used for subsequent MD simulations. Read More

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Entropic evidence for a Pomeranchuk effect in magic-angle graphene.

Nature 2021 Apr 7;592(7853):214-219. Epub 2021 Apr 7.

Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot, Israel.

In the 1950s, Pomeranchuk predicted that, counterintuitively, liquid He may solidify on heating. This effect arises owing to high excess nuclear spin entropy in the solid phase, where the atoms are spatially localized. Here we find that an analogous effect occurs in magic-angle twisted bilayer graphene. Read More

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Effects of scorpion venom heat-resistant peptide on the hippocampal neurons of kainic acid-induced epileptic rats.

Braz J Med Biol Res 2021 2;54(5):e10717. Epub 2021 Apr 2.

Department of Neurosurgery, The 900th Hospital of Joint Logistic Support Force, PLA, Fuzhou, China.

Scorpion venom is a Chinese medicine for epilepsy treatment, but the underlying mechanism is not clear. Scorpion venom heat-resistant peptide (SVHRP), a peptide isolated from the venom of Buthus martensii Karsch, has an anti-epileptic effect by reducing seizure behavior according to a modified Racine scale. The present study aimed to investigate the molecular mechanism of SVHRP on temporal lobe epilepsy. Read More

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Solubilization, Hansen solubility parameters, and thermodynamic studies of delafloxacin in (transcutol + 1-butyl-3-methyl imidazolium hexafluorophosphate) mixtures.

Drug Dev Ind Pharm 2021 Apr 6:1-9. Epub 2021 Apr 6.

Department of Pharmaceutics, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.

The solubilization, Hansen solubility parameters (HSPs), and thermodynamic properties of delafloxacin (DLN) in various unique combination of Transcutol-HP® (THP) and 1-butyl-3-methyl imidazolium hexafluorophosphate ionic liquid (BMIM-PF) mixtures were evaluated for the first time in this research. The 'mole fraction solubilities ()' of DLN in different (THP + BMIM-PF) compositions were determined at ' = 298.2-318. Read More

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Stirling Refrigerating Machine Modeling Using Schmidt and Finite Physical Dimensions Thermodynamic Models: A Comparison with Experiments.

Entropy (Basel) 2021 Mar 19;23(3). Epub 2021 Mar 19.

Department of Engineering Thermodynamics, Engines, Thermal and Refrigeration Equipment, University Politehnica of Bucharest, Splaiul Independenței 313, 060042 Bucharest, Romania.

The purpose of the study is to show that two simple models that take into account only the irreversibility due to temperature difference in the heat exchangers and imperfect regeneration are able to indicate refrigerating machine behavior. In the present paper, the finite physical dimensions thermodynamics (FPDT) method and 0-D modeling using the Schmidt model with imperfect regeneration were applied in the study of a β type Stirling refrigeration machine.The 0-D modeling is improved by including the irreversibility caused by imperfect regeneration and the finite temperature difference between the gas and the heat exchangers wall. Read More

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Red-Edge Excitation Shift Spectroscopy (REES): Application to Hidden Bound States of Ligands in Protein-Ligand Complexes.

Int J Mol Sci 2021 Mar 4;22(5). Epub 2021 Mar 4.

Optical Sciences Center, Department of Physics and Astronomy, School of Science, Swinburne University of Technology, Melbourne, VIC 3122, Australia.

Ligand-protein binding is responsible for the vast majority of bio-molecular functions. Most experimental techniques examine the most populated ligand-bound state. The determination of less populated, intermediate, and transient bound states is experimentally challenging. Read More

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Highly Efficient Methylene Blue Dye Removal by Nickel Molybdate Nanosorbent.

Molecules 2021 Mar 4;26(5). Epub 2021 Mar 4.

Chemistry Department, College of Science, Taibah University, Al-Madinah Al-Munawwarah 30002, Saudi Arabia.

Removing methylene blue (MB) dye from aqueous solutions was examined by the use of nickel molybdate (α-NiMoO) as an adsorbent produced by an uncomplicated, rapid, and cost-effective method. Different results were produced by varying different parameters such as the pH, the adsorbent dose, the temperature, the contact time, and the initial dye concentration. Adsorbent dose and pH had a major removal effect on MB. Read More

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Computational Study on the Mechanism of the Photouncaging Reaction of Vemurafenib: Toward an Enhanced Photoprotection Approach for Photosensitive Drugs.

Molecules 2021 Mar 25;26(7). Epub 2021 Mar 25.

Department of Chemistry & Earth Sciences, Faculty of Arts & Science, Qatar University, Doha 2713, Qatar.

The photochemical behavior of the photosensitive first-line anticancer drug vemurafenib (VFB) is of great interest due to the impact of such behavior on its pharmacological activity. In this work, we computationally elucidated the mechanism of the photoinduced release of VFB from the 4,5-dimethoxy-2-nitrobenzene (DMNB) photoprotecting group by employing various density functional theory (DFT)/time-dependent DFT (TD-DFT) approaches. The computational investigations included a comparative assessment of the influence of the position of the photoprotecting group as a substituent on the thermodynamics and kinetics of the photouncaging reactions of two VFB-DMNB prodrugs, namely pyrrole (N) and sulfonamide (N). Read More

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Monitoring Sound and Its Perception during the Lockdown and De-Escalation of COVID-19 Pandemic: A Spanish Study.

Int J Environ Res Public Health 2021 03 25;18(7). Epub 2021 Mar 25.

Department of Rural Engineering, EPS, Edificio Leonardo da Vinci, Campus de Rabanales, Universidad de Córdoba, 14071 Córdoba, Spain.

The lockdown measures in Spain due to the SARS-CoV-2 or COVID-19 (Coronavirus disease 2019) pandemic from 13 March to 21 June 2020 had extensive social and environmental implications. This study aims to understand how the measures of lockdown have influenced noise levels, as well as people's perception of sound quality before and after lockdown, including de-escalation. For this purpose, an online survey was carried out. Read More

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Reaching the Ideal Glass in Polymer Spheres: Thermodynamics and Vibrational Density of States.

Phys Rev Lett 2021 Mar;126(11):118004

Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 San Sebastián, Spain.

The existence of an ideal glass and the resolution to the Kauzmann paradox is a long-standing open question in materials science. To address this problem, we exploit the ability of glasses with large interfacial area to access low energy states. We submit aggregates of spheres of a polymeric glass former to aging well below their glass transition temperature, T_{g}; and characterize their thermodynamic state by calorimetry, and the vibrational density of state (VDOS) by inelastic neutron scattering (INS). Read More

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Thermochemistry of Gaseous Ytterbium and Gadolinium Hydroxides and Oxyhydroxides.

J Phys Chem A 2021 Apr 1. Epub 2021 Apr 1.

Environmental Effects and Coatings Branch, NASA Glenn Research Center, Cleveland, Ohio 44135, United States.

GdO and YbO are the proposed constituents of advanced coating systems in combustion environments. In such environments, they are exposed to high-temperature water vapor, which would lead to gaseous hydroxide formation. Thermodynamic parameters are reported for YbO(OH) and GdO(OH) species. Read More

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Meteorological conditions and thermal comfort during the athletic events of the olympic games in Rio de Janeiro in 2016.

An Acad Bras Cienc 2021 24;93(1):e20191113. Epub 2021 Mar 24.

Centro Nacional de Monitoramento e Alerta de Desastres Naturais (CEMADEN), Estrada Dr. Altino Bondensan, 500, 12210-131 São José dos Campos, SP, Brazil.

This work is taken up to evaluate the relationship between the thermal comfort of spectators and athletes and the prevailing meteorological conditions during Rio 2016 Olympic Games. Empirical and physiological thermal comfort indices are calculated from data collected from an automatic weather station installed near the Olympic Stadium and interviews with the spectators. The study period was marked by a gradual rise in air temperature and by the occurrence of two significant weather events associated with wind gusts, which caused disturbances in some areas of the competitions. Read More

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Coupling mechanisms in ATP synthesis: Rejoinder to "Response to molecular-level understanding of biological energy coupling and transduction".

Sunil Nath

Biophys Chem 2021 May 17;272:106579. Epub 2021 Mar 17.

Department of Biochemical Engineering and Biotechnology, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India. Electronic address:

Recently, an exchange of views on key fundamental aspects of biological energy coupling and ATP synthesis in the vital process of oxidative phosphorylation appeared in the pages of this journal. The very difficult scientific problems are analyzed and clarified. Errors in the mathematical/thermodynamic equations of a previous analysis have been identified that invalidate previous assertions, and the correct equations are derived. Read More

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Superhydrophilic Ni-based Multicomponent Nanorod-Confined-Nanoflake Array Electrode Achieves Waste-Battery-Driven Hydrogen Evolution and Hydrazine Oxidation.

Small 2021 Mar 26:e2008148. Epub 2021 Mar 26.

Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, 230026, China.

The low thermodynamic potential (-0.33 V) and safe by-product of N /H O, make utilizing hydrazine oxidation reaction (HzOR) to replace thermodynamically-unfavorable and kinetically-sluggish oxygen evolution reaction a promising tactic for energy-efficient hydrogen production. However, the complexity of bifunctionality increases difficulties for effective material design, thus hindering the large-scale hydrogen generation. Read More

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Shifts in the epidemic season of human respiratory syncytial virus associated with inbound overseas travelers and meteorological conditions in Japan, 2014-2017: An ecological study.

PLoS One 2021 25;16(3):e0248932. Epub 2021 Mar 25.

Division of International Health (Public Health), Graduate School of Medical and Dental Sciences, Niigata University, Niigata, Japan.

Few studies have examined the effects of inbound overseas travelers and meteorological conditions on the shift in human respiratory syncytial virus (HRSV) season in Japan. This study aims to test whether the number of inbound overseas travelers and meteorological conditions are associated with the onset week of HRSV epidemic season. The estimation of onset week for 46 prefectures (except for Okinawa prefecture) in Japan for 4-year period (2014-2017) was obtained from previous papers based on the national surveillance data. Read More

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Unveiling the Molecular Structure of Antimalarial Drugs Chloroquine and Hydroxychloroquine in Solution through Analysis of H NMR Chemical Shifts.

J Phys Chem B 2021 04 24;125(13):3321-3342. Epub 2021 Mar 24.

Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Outeiro de São João Batista s/n, Campus do Valonguinho, Centro, Niterói 24020-141, Rio de Janeiro, Brazil.

Chloroquine (CQ) and hydroxychloroquine (HCQ) have been standard antimalarial drugs since the early 1950s, and very recently, the possibility of their use for the treatment of COVID-19 patients has been considered. To understand the drug mode of action at the submicroscopic level (atoms and molecules), molecular modeling studies with the aid of computational chemistry methods have been of great help. A fundamental step in such theoretical investigations is the knowledge of the predominant drug molecular structure in solution, which is the real environment for the interaction with biological targets. Read More

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Dynamic Docking Using Multicanonical Molecular Dynamics: Simulating Complex Formation at the Atomistic Level.

Methods Mol Biol 2021 ;2266:187-202

Graduate School of Simulation Studies, University of Hyogo, Kobe, Hyogo, Japan.

Multicanonical molecular dynamics (McMD)-based dynamic docking has been applied to predict the native binding configurations for several protein receptors and their ligands. Due to the enhanced sampling capabilities of McMD, it can exhaustively sample bound and unbound ligand configurations, as well as receptor conformations, and thus enables efficient sampling of the conformational and configurational space, not possible using canonical MD simulations. As McMD samples a wide configurational space, extensive analysis is required to study the diverse ensemble consisting of bound and unbound structures. Read More

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Free-standing, thin-film sensors for the trace detection of explosives.

Sci Rep 2021 Mar 23;11(1):6623. Epub 2021 Mar 23.

Sensors and Surface Technology Partnership, Department of Chemical Engineering, University of Rhode Island, 2 East Alumni Avenue Suite 360, Kingston, RI, 02881, USA.

In a world focused on the development of cybersecurity, many densely populated areas and transportation hubs are still susceptible to terrorist attacks via improvised explosive devices (IEDs). These devices frequently employ a combination of peroxide based explosives as well as nitramines, nitrates, and nitroaromatics. Detection of these explosives can be challenging due to varying chemical composition and the extremely low vapor pressures exhibited by some explosive compounds. Read More

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Herbaceous perennial plants with short generation time have stronger responses to climate anomalies than those with longer generation time.

Nat Commun 2021 03 23;12(1):1824. Epub 2021 Mar 23.

Martin Luther University Halle-Wittenberg, Halle (Saale), Germany.

There is an urgent need to synthesize the state of our knowledge on plant responses to climate. The availability of open-access data provide opportunities to examine quantitative generalizations regarding which biomes and species are most responsive to climate drivers. Here, we synthesize time series of structured population models from 162 populations of 62 plants, mostly herbaceous species from temperate biomes, to link plant population growth rates (λ) to precipitation and temperature drivers. Read More

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Enantioseparations of polyhalogenated 4,4'-bipyridines on polysaccharide-based chiral stationary phases and molecular dynamics simulations of selector-selectand interactions.

Electrophoresis 2021 Mar 20. Epub 2021 Mar 20.

Istituto di Chimica Biomolecolare ICB CNR, Sede secondaria di Sassari, Sassari, Italy.

2'-(4-Pyridyl)- and 2'-(4-hydroxyphenyl)-TCIBPs (TCIBP = 3,3',5,5'-tetrachloro-2-iodo-4,4'-bipyridyl) are chiral compounds that showed interesting inhibition activity against transthyretin fibrillation in vitro. We became interested in their enantioseparation since we noticed that the M-stereoisomer is more effective than the P-enantiomer. Based thereon, we recently reported the enantioseparation of 2'-substituted TCIBP derivatives with amylose-based chiral columns. Read More

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Direct unfolding of RuvA-HJ complex at the single-molecule level.

Biophys J 2021 Mar 16. Epub 2021 Mar 16.

Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia. Electronic address:

The repair of double-stranded DNA breaks via homologous recombination involves a four-way cross-strand intermediate known as Holliday junction (HJ), which is recognized, processed, and resolved by a specific set of proteins. RuvA, a prokaryotic HJ-binding protein, is known to stabilize the square-planar conformation of the HJ, which is otherwise a short-lived intermediate. Despite much progress being made regarding the molecular mechanism of RuvA-HJ interactions, the mechanochemical aspect of this protein-HJ complex is yet to be investigated. Read More

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Thermodynamically consistent incorporation of entanglement spatial fluctuations in the slip-link model.

Phys Rev E 2021 Feb;103(2-1):022501

Center for Molecular Study of Condensed Soft Matter, Illinois Institute of Technology, 3440 South Dearborn Street, Chicago, Illinois 60616, USA.

We evaluate the thermodynamic consistency of the anisotropic mobile slip-link model for entangled flexible polymers. The level of description is that of a single chain, whose interactions with other chains are coarse grained to discrete entanglements. The dynamics of the model consist of the motion of entanglements through space and of the chain through the entanglements, as well as the creation and destruction of entanglements, which are implemented in a mean-field way. Read More

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February 2021

A multiscale modelling approach to elucidate the mechanism of the oxygen evolution reaction at the hematite-water interface.

Faraday Discuss 2021 Mar 18. Epub 2021 Mar 18.

Electrochemical Materials and Interfaces, Dutch Institute for Fundamental Energy Research (DIFFER), de Zaale 20, Eindhoven, 5612 AJ, The Netherlands.

Photoelectrochemical (PEC) splitting of water to make hydrogen is a promising clean-energy technology. The oxygen evolution reaction (OER) largely determines the energy efficiency in PEC water-splitting. Hematite, which is a cheap and sustainable semiconductor material with excellent chemical properties, a favourable band gap (2. Read More

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The impact of environmental variables on the spread of COVID-19 in the Republic of Korea.

Sci Rep 2021 03 16;11(1):5977. Epub 2021 Mar 16.

Department of Laboratory Medicine, Chung-Ang University College of Medicine, 102 Heukseok-ro, Dongjak-gu, Seoul, 06973, Republic of Korea.

Corona virus disease 2019 (COVID-19) has been declared a global pandemic and is a major public health concern worldwide. In this study, we aimed to determine the role of environmental factors, such as climate and air pollutants, in the transmission of COVID-19 in the Republic of Korea. We collected epidemiological and environmental data from two regions of the Republic of Korea, namely Seoul metropolitan region (SMR) and Daegu-Gyeongbuk region (DGR) from February 2020 to July 2020. Read More

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Thermodynamic aspect of sulfur, polysulfide anion and lithium polysulfide: plausible reaction path during discharge of lithium-sulfur battery.

Phys Chem Chem Phys 2021 Mar 16;23(11):6832-6840. Epub 2021 Mar 16.

Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.

The elucidation of elemental redox reactions of sulfur is important for improving the performance of lithium-sulfur batteries. The energies of stable structures of S, S˙, S, [LiS] and LiS (n = 1-8) were calculated at the CCSD(T)/cc-pVTZ//MP3/cc-pVDZ level. The heats of reduction reactions of S and LiS with Li in the solid phase were estimated from the calculated energies and sublimation energies. Read More

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