A multistudy analysis reveals that evoked pain intensity representation is distributed across brain systems.

Information is coded in the brain at multiple anatomical scales: locally, distributed across regions and networks, and globally. For pain, the scale of representation has not been formally tested, and quantitative comparisons of pain representations across regions and networks are lacking. In this multistudy analysis of 376 participants across 11 studies, we compared multivariate predictive models to investigate the spatial scale and location of evoked heat pain intensity representation.

Computational Evidence for Tunneling and a in the Biosynthesis of Tetrahydrocannabinol.

Quantum tunneling is computed for a reaction sequence that models the conversion of the -quinone methide of cannabigerolic acid to the decarboxylated product (-)--Δ-tetrahydrocannabinol (THC, ). This calculation is the first to evaluate multidimensional tunneling in this sequence. Computations were carried out with POLYRATE and GAUSSRATE using B3LYP/6-31G(d,p) to examine the mechanism of THC formation.

Factors Affecting the Stability of Platinum(II) Complexes with 1,2,4-Triazolo[1,5-]pyrimidine Derivatives and Tetrahydrothiophene-1-Oxide or Diphenyl Sulfoxide.

The platinum(II) complexes of general formula [PtCl(dstp)(S-donor)] were dstp 5,7-dimethyl-1,2,4-triazolo[1,5-]-pyrimidine (dmtp), 5,7-ditertbutyl-1,2,4-triazolo[1,5-]pyrimidine (dbtp), 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-]pyrimidine (ibmtp) or 5,7-diphenyl-1,2,4-triazolo[1,5-]pyrimidine (dptp), whereas S-tetrahydrothio-phene-1-oxide (TMSO) or diphenyl sulfoxide (DPSO) were synthesized in a one-pot reaction. Here, we present experimental data (H, C, N, Pt NMR, IR, X-ray) combined with density functional theory (DFT) computations to support and characterize structure-spectra relationships and determine the geometry of dichloride platinum(II) complexes with selected triazolopyrimidines and sulfoxides. Based on the experimental and theoretical data, factors affecting the stability of platinum(II) complexes have been determined.

Evidence of a liquid-liquid phase transition in H[Formula: see text]O and D[Formula: see text]O from path-integral molecular dynamics simulations.

We perform path-integral molecular dynamics (PIMD), ring-polymer MD (RPMD), and classical MD simulations of H[Formula: see text]O and D[Formula: see text]O using the q-TIP4P/F water model over a wide range of temperatures and pressures. The density [Formula: see text], isothermal compressibility [Formula: see text], and self-diffusion coefficients D(T) of H[Formula: see text]O and D[Formula: see text]O are in excellent agreement with available experimental data; the isobaric heat capacity [Formula: see text] obtained from PIMD and MD simulations agree qualitatively well with the experiments. Some of these thermodynamic properties exhibit anomalous maxima upon isobaric cooling, consistent with recent experiments and with the possibility that H[Formula: see text]O and D[Formula: see text]O exhibit a liquid-liquid critical point (LLCP) at low temperatures and positive pressures.

Moral decision making in adolescents: The effects of peer attachment, interpersonal affect, and gender.

Introduction: Sacrificial moral dilemmas are a useful tool for understanding how individuals reconcile concerns for aggregate welfare with the emotional aversion to deliberately, personally harming others. Yet little is known about how adolescents respond to such dilemmas, even though adolescence is a crucial period for moral development. The present study sought to investigate how adolescents respond to such dilemmas, with a focus on gender differences, age differences, and the role of two individual differences factors: peer attachment and dampened interpersonal affect.

Free Energy-Based Computational Methods for the Study of Protein-Peptide Binding Equilibria.

This chapter discusses the theory and application of physics-based free energy methods to estimate protein-peptide binding free energies. It presents a statistical mechanics formulation of molecular binding, which is then specialized in three methodologies: (1) alchemical absolute binding free energy estimation with implicit solvation, (2) alchemical relative binding free energy estimation with explicit solvation, and (3) potential of mean force binding free energy estimation. Case studies of protein-peptide binding application taken from the recent literature are discussed for each method.

Maternal Choline Supplementation and High-Fat Feeding Interact to Influence DNA Methylation in Offspring in a Time-Specific Manner.

Maternal methyl donor supplementation during pregnancy has demonstrated lasting influence on offspring DNA methylation. However, it is unknown whether an adverse postnatal environment, such as high-fat (HF) feeding, overrides the influence of prenatal methyl donor supplementation on offspring epigenome. In this study, we examined whether maternal supplementation of choline (CS), a methyl donor, interacts with prenatal and postnatal HF feeding to alter global and site-specific DNA methylation in offspring.

Cell-Cell Mating Interactions: Overview and Potential of Single-Cell Force Spectroscopy.

It is an understatement that mating and DNA transfer are key events for living organisms. Among the traits needed to facilitate mating, cell adhesion between gametes is a universal requirement. Thus, there should be specific properties for the adhesion proteins involved in mating.

Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge.

We report the results of our participation in the SAMPL8 GDCC Blind Challenge for host-guest binding affinity predictions. Absolute binding affinity prediction is of central importance to the biophysics of molecular association and pharmaceutical discovery. The blinded SAMPL series have provided an important forum for assessing the reliability of binding free energy methods in an objective way.

Violet-blue Light Induces "Natural" Photodynamic Plasma Disinfection with Endogenous Sensitizers.

Naturally, endogenous porphyrins can provide sensitized disinfection power, and to photobiologists' delight, violet-blue light has potential virtues, but progress is needed before violet-blue light treatment can be used for microbe treatment of blood plasma, and yet safeguard against protein photooxidation. A report by Maclean et al. in this issue of Photochemistry & Photobiology on microbe reduction in blood plasma showing negligible competing protein photooxidation may bring that goal a step closer.

Fat preference deficits and experience-induced recovery in global taste-deficient Trpm5 and Calhm1 knockout mice.

There is much evidence that gustation mediates the preference for dietary fat in rodents. Several studies indicate that mice have fat taste receptors that activate downstream signaling elements, including TRPM5 and CALHM1 ion channels and P2×2/P2×3 purinergic gustatory nerve receptors. Experiment 1 further documented the involvement of TRPM5 in fat appetite by giving Trpm5 knockout (KO) mice, which show global taste deficits, 24-h two-bottle choice tests with ascending concentrations of soybean oil (0.

Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method.

We present an extension of the alchemical transfer method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional, as well as scaffold-hopping, alchemical transformations. Named ATM-RBFE, the method is implemented in the free and open-source OpenMM molecular simulation package and aims to provide a simpler and more generally applicable route to the calculation of relative binding free energies than what is currently available. ATM-RBFE is based on sound statistical mechanics theory and a novel coordinate perturbation scheme designed to swap the positions of a pair of ligands such that one is transferred from the bulk solvent to the receptor binding site while the other moves simultaneously in the opposite direction.

Synthesis of Polyoxygenated Tropolones and their Antiviral Activity against Hepatitis B Virus and Herpes Simplex Virus-1.

Polyoxygenated tropolones possess a broad range of biological activity, and as a result are promising lead structures or fragments for drug development. However, structure-function studies and subsequent optimization have been challenging, in part due to the limited number of readily available tropolones and the obstacles to their synthesis. Oxidopyrylium [5+2] cycloaddition can effectively generate a diverse array of seven-membered ring carbocycles, and as a result can provide a highly general strategy for tropolone synthesis.

Direct-to-consumer prescription medication advertisements on social media: The role of social factors.

This study examines the association of social factors with the intention to seek and behavior of obtaining additional prescription medication information after direct-to-consumer prescription medication advertisement (DTCA) exposure. Data were analyzed from 667 college students who were exposed to online social media advertisements. Subjective norms and trust were both positively associated with intentions and behavior.

Dietary Diversity and Nutrient Intake of Han and Dongxiang Smallholder Farmers in Poverty Areas of Northwest China.

This study aimed to evaluate the status of dietary diversity and nutrient intake among Han and Dongxiang smallholder farmers in poor rural areas of northwest China. In this cross-sectional study, dietary intake was assessed in 499 smallholder farmers aged 18-75 years from two nationally designated impoverished counties in Gansu Province, China, using three consecutive 24 h dietary recalls. The dietary diversity score (DDS) and nutrient adequacy ratio (NAR) were adopted to assess dietary diversity and micronutrient adequacy, respectively.

Lead, Soils, and Children: An Ecological Analysis of Lead Contamination in Parks and Elevated Blood Lead Levels in Brooklyn, New York.

Although the prevalence of elevated childhood blood lead levels (BLLs) has been declining, there are still an estimated 500,000 children (1 to 5 years) with BLLs above the CDC's reference value (≥ 5 μg/dL). The objective of this study was to evaluate the ecological association between soil lead (Pb) concentrations in greenspaces in Brooklyn, NY and elevated BLLs of children aged 1 to 5 years old. Soil samples (n = 1504) were collected from a wide variety of parks within 43 neighborhood tabulation areas (NTAs) located in Brooklyn, NY, analyzed with a portable XRF with a subset (n = 350), and also analyzed by ICP-MS.

Prediction of bioaccessible lead in urban and suburban soils with Vis-NIR diffuse reflectance spectroscopy.

The successful use of visible and near-infrared (Vis-NIR) reflectance spectroscopy analysis requires selecting an optimal procedure of data acquisition and an accurate modeling approach. In this study, Vis-NIR with 350-2500 nm wavelengths were applied to detect different forms of lead (Pb) through the spectrally active soil constituents combining principal component regression (PCR) and Partial least-square regression (PLSR) for the Vis-NIR model calibration. Three clouds with different soil spectral properties were divided by the Linear discriminant analysis (LDA) in categories of Pb contamination risks: "low," "health," "ecological," ranging from 200 to 750 mg kg.

A Systematic Review of Diet Quality Index and Obesity among Chinese Adults.

Diet quality scores are designed mainly based on Western-style dietary patterns. They were demonstrated to be good indicators of obesity in developed but not developing countries. Several diet quality scores were developed based on the Chinese dietary guidelines, yet no systematic review exists regarding how they were related to obesity.

Selfish parents, parenting practices, and psychopathic traits in children.

Parental personality and parenting behavior have been associated with the development of psychopathic traits in offspring. However, no study has examined the effect of parental dispositional selfishness on the development of psychopathic traits in offspring, and the potential mechanism underlying this relationship. To address this issue, parents' reports on their dispositional selfishness, negative and positive parenting behavior, and child's psychopathic traits were collected for a group of children from the community (n = 118, 47% male, mean age = 14.

Global challenges need attention now: educating humanity for wellness and sustainability.

This Editorial sets the stage for 18 papers on the theme, . The special issue consists of a diverse set of papers that complement one another while each contributes in unique ways that will stimulate reflexive practices among the science education community as they ponder how they can contribute to the resolution of global challenges that define our lifetimes. In this Editorial we address priorities for improved science literacy for a worldwide community so that moment-to-moment practices can reduce the world's carbon footprint and reverse global warming and related challenges such as species extinction.

Proteomic Tools for the Analysis of Cytoskeleton Proteins.

Proteomic analyses have become an essential part of the toolkit of the molecular biologist, given the widespread availability of genomic data and open source or freely accessible bioinformatics software. Tools are available for detecting homologous sequences, recognizing functional domains, and modeling the three-dimensional structure for any given protein sequence, as well as for predicting interactions with other proteins or macromolecules. Although a wealth of structural and functional information is available for many cytoskeletal proteins, with representatives spanning all of the major subfamilies, the majority of cytoskeletal proteins remain partially or totally uncharacterized.

Using a Hand-Held Gene Gun for Genetic Transformation of Tetrahymena thermophila.

Biolistic bombardment is widely used as a means of delivering vector-coated microparticles into microorganisms, cultured cells, and tissues. The first particle delivery system contained a helium propulsion unit (the gun) mounted in a vacuum-controlled chamber. In contrast, the hand-held gene gun does not operate within a chamber.

Functional Analysis of Actin-Binding Proteins in the Central Nervous System of Drosophila.

Using Drosophila actin-binding protein Dunc-115 as an example, this chapter describes a MARCM (mosaic analysis with a repressible cell marker)-based method for analyzing cytoskeletal components for their functions in the nervous system. Following a concise description about the principle, a step-by-step protocol is provided for generating the needed stocks and for histological analysis. Additional details and explanations have been given in the accompanying notes.

An In Vitro Model System to Test Mechano-Microbiological Interactions Between Bacteria and Host Cells.

The aim of this chapter is to present an innovative technique to visualize changes of the F-actin cytoskeleton in response to locally applied force. We developed an in vitro system that combines micromanipulation of force by magnetic tweezers with simultaneous live cell fluorescence microscopy. We applied pulling forces to magnetic beads coated with the Neisseria gonorrhoeae Type IV pili in the same order of magnitude than the forces generated by live bacteria.