Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation.

The capability of molecular density functional theory in its lowest, second-order approximation, equivalent to the hypernetted chain approximation in integral equations, to predict accurately the hydration free-energies and microscopic structure of molecular solutes is explored for a variety of systems: spherical hydrophobic solutes, ions, water as a solute, and the Mobley's dataset of organic molecules. The successes and the caveats of the approach are carefully pinpointed. Compared to molecular simulations with the same force field and the same fixed solute geometries, the theory describes accurately the solvation of cations, less so that of anions or generally H-bond acceptors.

Publisher Correction: Progenitors from the central nervous system drive neurogenesis in cancer.

An Amendment to this paper has been published and can be accessed via a link at the top of the paper.

European Ultrahigh-Field Imaging Network for Neurodegenerative Diseases (EUFIND).

Introduction: The goal of European Ultrahigh-Field Imaging Network in Neurodegenerative Diseases (EUFIND) is to identify opportunities and challenges of 7 Tesla (7T) MRI for clinical and research applications in neurodegeneration. EUFIND comprises 22 European and one US site, including over 50 MRI and dementia experts as well as neuroscientists.

Methods: EUFIND combined consensus workshops and data sharing for multisite analysis, focusing on 7 core topics: clinical applications/clinical research, highest resolution anatomy, functional imaging, vascular systems/vascular pathology, iron mapping and neuropathology detection, spectroscopy, and quality assurance.

A FRET probe for the detection of alkylating agents.

Herein, we describe a new strategy for the detection of reactive alkylating agents such as alkyl halides. These toxic compounds react with a FRET-based profluorescent probe, triggering a self-immolative elimination at room temperature, thus leading to a fluorescence signal.

Early warning sensors for monitoring mercury in water.

Poly-4-vinylpyridine grafted poly(vinylidene difluoride) (P4VP-g-PVDF) nanoporous polymer electrodes were found to be sensitive for Hg(II) analysis. The fabrication and characterization of functionalized nanoporous membrane-electrodes by FESEM and FTIR are presented. Functionalized nanopore charge state versus a large range of pH (1-10) was investigated by registering the streaming potential.

Progenitors from the central nervous system drive neurogenesis in cancer.

Autonomic nerve fibres in the tumour microenvironment regulate cancer initiation and dissemination, but how nerves emerge in tumours is currently unknown. Here we show that neural progenitors from the central nervous system that express doublecortin (DCX) infiltrate prostate tumours and metastases, in which they initiate neurogenesis. In mouse models of prostate cancer, oscillations of DCX neural progenitors in the subventricular zone-a neurogenic area of the central nervous system-are associated with disruption of the blood-brain barrier, and with the egress of DCX cells into the circulation.

New Iron Oxide Nanoparticles Catechol-Grafted with Bis(amidoxime)s for Uranium(VI) Depletion of Aqueous Solution.

Environmental pollution caused by heavy metals constitutes a serious public health problem. In the case of uranium depletion, amidoxime groups are important because of their high affinity for uranium(VI). New series of bis(amidoxime)s with catechol-derived anchor groups were tested (b-AMD-1 and b-AMD-2).

Dissecting the Heterogeneous Cortical Anatomy of Autism Spectrum Disorder Using Normative Models.

Background: The neuroanatomical basis of autism spectrum disorder (ASD) has remained elusive, mostly owing to high biological and clinical heterogeneity among diagnosed individuals. Despite considerable effort toward understanding ASD using neuroimaging biomarkers, heterogeneity remains a barrier, partly because studies mostly employ case-control approaches, which assume that the clinical group is homogeneous.

Methods: Here, we used an innovative normative modeling approach to parse biological heterogeneity in ASD.

Introduction to Peptidyl-Prolyl cis/trans Isomerase (PPIase) Series.

About 30 years after the discovery of peptidyl-prolyl / isomerases (PPIases), research on this group of proteins has become somewhat calmer than it used to be, but it still generates lots of interest [...

Compression of Large Sets of Sequence Data Reveals Fine Diversification of Functional Profiles in Multigene Families of Proteins: A Study for Peptidyl-Prolyl Isomerases (PPIase).

In this technical note, we describe analyses of more than 15,000 sequences of FK506-binding proteins (FKBP) and cyclophilins, also known as peptidyl-prolyl isomerases (PPIases). We have developed a novel way of displaying relative changes of amino acid (AA)-residues at a given sequence position by using heat-maps. This type of representation allows simultaneous estimation of conservation level in a given sequence position in the entire group of functionally-related paralogues (multigene family of proteins).

TSPO-PET and diffusion-weighted MRI for imaging a mouse model of infiltrative human glioma.

Background: Glioblastoma (GBM) is the most devastating brain tumor. Despite the use of multimodal treatments, most patients relapse, often due to the highly invasive nature of gliomas. However, the detection of glioma infiltration remains challenging.

What Does Second-Harmonic Scattering Measure in Diluted Electrolytes?

We derive a theoretical expression of the second harmonic scattering signal in diluted electrolytes compared with bulk water. We show that the enhancement of the signal with respect to pure water observed recently for electrolytes at very low dilution in the micromolar range is a mere manifestation of the Debye screening that makes the infinite-range dipole-dipole solvent correlations in 1/ r disappear as soon as the ionic concentration becomes finite. In q space, this translates into a correlation function having a well known singular behavior around q = 0, which drives the observed ionic effects.

Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes.

The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the Ornstein-Zernike integral equation approach of liquid physics. This general effect, not specific to hydrogen-bonding solvents, is controlled by electroneutrality conditions, dipolar interactions, and dielectric+ionic screening. As expected, all numerical theories recover the well-known analytical expressions established 40 years ago.

The translesion DNA polymerases Pol ζ and Rev1 are activated independently of PCNA ubiquitination upon UV radiation in mutants of DNA polymerase δ.

Replicative DNA polymerases cannot insert efficiently nucleotides at sites of base lesions. This function is taken over by specialized translesion DNA synthesis (TLS) polymerases to allow DNA replication completion in the presence of DNA damage. In eukaryotes, Rad6- and Rad18-mediated PCNA ubiquitination at lysine 164 promotes recruitment of TLS polymerases, allowing cells to efficiently cope with DNA damage.

Efficient molecular density functional theory using generalized spherical harmonics expansions.

We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of arbitrary complexity immersed in a molecular solvent, both represented by molecules with interacting atomic sites and classical force fields. The molecular solvent density ρ(r,Ω) around the solute is a function of the position r≡(x,y,z) and of the three Euler angles Ω≡(θ,ϕ,ψ) describing the solvent orientation.