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Clincial Trials Research

15:07 EST 21st November 2018 | BioPortfolio

Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning.

We propose a methodology for the fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining ring polymer molecular dynamics (RPMD) and machine-learning interatomic potentials actively learning on-the-fly. Based on the original computational procedure implemented in the RPMDrate code, our methodology gradually and automatically constructs t...

Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes).

Polymorphism and related solid-state phase transitions affect the structure and morphology and hence the properties of materials, but they are not-so-well understood. Atomistic computational methods can provide molecular-level insights, but they have rarely proven successful for transitions between polymorphic forms of crystalline polymers. In this work, we report atomistic molecular dynamics (MD)...

Stability of small cationic platinum clusters.

The relative stability of small cationic platinum clusters is investigated by photofragmentation experiments. Mass spectra show a smooth intensity distribution except for a local intensity minimum at Pt5+, revealing enhanced stability of the platinum tetramer Pt4+. The possibility that radiative cooling competes with statistical fragmentation after photoexcitation is examined and it is shown that ...

Alginate oligosaccharide alleviates enterotoxigenic Escherichia coli-induced intestinal mucosal disruption in weaned pigs.

Alginate oligosaccharide (AOS) is a non-toxic, non-immunogenic, non-carcinogenic and biodegradable product generated by depolymerisation of alginate, and exhibits various salutary properties. The present study was designed to evaluate whether AOS supplementation could attenuate enterotoxigenic Escherichia coli (ETEC)-induced intestinal mucosal injury in weaned pigs. Twenty-four weaned pigs were ra...

Comprehensive Glycoproteomic Analysis of Chinese Hamster Ovary Cells.

The Chinese hamster ovary (CHO) cell line is a major expression system for the production of therapeutic proteins, the majority of which are glycoproteins, such as antibodies and erythropoietin (EPO). The characterization of the glycosylation profiles on different sources and effect therapeutic glycoproteins is critical to understand the important role of glycosylation from CHO cells. In this stud...

Guest-Adaptable Spin Crossover Properties in a Dinuclear Species Underpinned by Supramolecular Interactions.

Molecular crystals with guest-adaptable crystalline structures and properties are comparatively rare owing to their inherent reduced structural stability and malleability to support molecular variation. To overcome this intrinsic challenge, here we introduce structural stabilizing supramolecular interactions into a dinuclear material and henceforth demonstrate a dynamic structural and spin crossov...

Bacteriophages To Sensitize A Pathogenic New Delhi Metallo β-lactamase-positive Escherichia coli To Solar Disinfection.

Bacteriophages active against a New Delhi metallo beta lactamase (NDM)-positive E. coli PI-7 were isolated from municipal wastewater and tested for their lytic effect against the bacterial host. Bacteriophages were highly specific to E. coli PI-7 when tested for host-range. After determining host-specificity, bacteriophages were tested for their ability to sensitize E. coli PI-7 to solar irradiati...

QTAIM Assessment of the Intra- and Intermolecular Bonding in a bis(Nitramido-Oxadiazolate) Energetic Ionic Salt at 20 K.

Accurate experimental determination of the electron density distribution for the energetic ionic salt bis-ammonium 2,2'-dinitramido-5,5'-bis(1-oxa-3,4-diazolate) dihydrate (1) is obtained from multipole modeling of single-crystal X-ray diffraction data collected at 20 K. The intra- and intermolecular bonding is assessed in terms of the Quantum Theory of Atoms in Molecules (QTAIM) with a view to be...

Absolute Orientations of Water Molecules at Zwitterionic Polymer Interfaces and Interfacial Dynamics after Salt Exposure.

Nonfouling zwitterionic polymers have wide applications ranging from naval industry to biomedical engineering. Strong hydration at polymer surfaces has been proved to be crucial to their nonfouling property, but absolute orientations of water molecules on the polymers and competition between water and salt binding have not been elucidated. In this work, absolute orientations of water molecules on ...

Taking Attention out of Context: Frontopolar Transcranial Magnetic Stimulation Abolishes the Formation of New Context Memories in Visual Search.

This study investigates the causal contribution of the left frontopolar cortex (FPC) to the processing of violated expectations from learned target-distractor spatial contingencies during visual search. The experiment consisted of two phases: learning and test. Participants searched for targets presented either among repeated or nonrepeated target-distractor configurations. Prior research showed t...

Effect of Pregabalin on Radiotherapy-Related Neuropathic Pain in Patients With Head and Neck Cancer: A Randomized Controlled Trial.

Neuropathic pain is an unavoidable treatment-related adverse event among patients with head and neck cancer who are undergoing radiotherapy. We aimed to test the efficacy and safety of pregabalin versus placebo in the treatment of radiotherapy-related neuropathic pain.

Evaluating Susceptibility to Pancreatic Cancer: ASCO Provisional Clinical Opinion.

An ASCO provisional clinical opinion (PCO) offers timely clinical direction to ASCO's membership and other health care providers. This PCO addresses identification and management of patients and family members with possible predisposition to pancreatic adenocarcinoma.

The required coefficient of friction in Parkinson's disease: people with freezing of gait.

The required coefficient of friction (RCOF) is frequently reported in the literature as an indicator of slip propensity, a consequence of the collisional aspect of legged locomotion. Little is known about the RCOF in pathological gait. Therefore, this study aimed to quantify the RCOF in subjects with Parkinson's disease (PD) and freezing of gait (FOG) during the OFF-pharma phase, and to investigat...

Non-pharmacological interventions for agitation/aggressive behaviour in patients with dementia: a randomized controlled crossover trial.

Agitation/aggressive behaviour is a common behavioural and psychological symptom in people with dementia (PwD), occurring with a frequency of between 13-50.4% according to recent studies, and the rate increases as the severity of cognitive decline increases. The burden on caregivers is considerable. This trial is a randomized controlled crossover trial conducted in Greece. The following measures w...

Compositional control of homogeneous InGaN nanowires with the In content up to 90.

Homogenous InGaN nanowires with a controlled indium composition up to 90% are grown on GaN/c-AlO templates by catalyst-free hydride vapor phase epitaxy using InCl and GaCl as group III element precursors. The influence of the partial pressures on the growth rate and composition of InGaN nanowires is investigated. It is shown how the InN mole fraction in nanowires can be finely tuned by changing th...

Healthy volunteers' perceptions of risk in US Phase I clinical trials: A mixed-methods study.

There is limited research on healthy volunteers' perceptions of the risks of Phase I clinical trials. In order to contribute empirically to long-standing ethical concerns about healthy volunteers' involvement in drug development, it is crucial to assess how these participants understand trial risks. The objectives of this study were to investigate (1) participants' views of the overall risks of Ph...

Feature selection for the accurate prediction of septic and cardiogenic shock ICU mortality in the acute phase.

Circulatory shock is a life-threatening disease that accounts for around one-third of all admissions to intensive care units (ICU). It requires immediate treatment, which is why the development of tools for planning therapeutic interventions is required to deal with shock in the critical care environment. In this study, the ShockOmics European project original database is used to extract attribute...

A Pilot Trial of RNS60 in Amyotrophic Lateral Sclerosis.

RNS60 is a novel immune-modulatory agent that has shown neuroprotective effects in ALS pre-clinical models. RNS60 is administered by weekly intravenous infusion and daily nebulization. The objective of this pilot open-label trial was to test the feasibility, safety, and tolerability of long-term RNS60 administration in people with ALS.

Self-assembly of stimuli-responsive biohybrid synthetic-b-recombinant block copolypeptides.

The synthesis and original thermoresponsive behavior of hybrid diblock copolypeptides composed of synthetic and recombinant polypeptides are herein reported. A thermoresponsive recombinant elastin-like polypeptide was used as macroinitiator to synthesize a range of poly(L-glutamic acid)-block-elastin-like polypeptide (PGlu-b-ELP) diblock copolypeptides with variable PGlu block lengths. Their tempe...

A Cell/Cilia Cycle Biosensor for Single-Cell Kinetics Reveals Persistence of Cilia after G1/S Transition Is a General Property in Cells and Mice.

The cilia and cell cycles are inextricably linked. Centrioles in the basal body of cilia nucleate the ciliary axoneme and sequester pericentriolar matrix (PCM) at the centrosome to organize the mitotic spindle. Cilia themselves respond to growth signals, prompting cilia resorption and cell cycle re-entry. We describe a fluorescent cilia and cell cycle biosensor allowing live imaging of cell cycle ...

Characterization of Ring-opening Reaction of Succinimide Linkers in ADCs.

A new class of highly potent biopharmaceutical drugs, antibody-drug conjugates (ADCs), has been proven to be clinically effective to treat oncology diseases. ADCs contain three major components: the monoclonal antibody, cytotoxic drug, and chemical linker. THIOMAB drug conjugates and interchain-cysteine ADCs are common ADC platforms that apply thiol-maleimide chemistry via Michael addition to conj...

Microscopic Models of Drug/Chemical Diffusion Through the Skin Barrier: Effects of Diffusional Anisotropy of the Intercellular Lipid.

Owing to the systematic alignment and ordering of fatty acid and/or ceramide chains, lipid layers in biological membranes have strongly anisotropic diffusion properties. The diffusivity D for solute transport in the direction parallel to the lipid layer is typically 10-10 times the diffusivity D for the perpendicular direction. This paper explores the consequences of this strong degree of anisotro...

Ascidian Notochord Elongation.

The elongation of embryo and tissue is a key morphogenetic event in embryogenesis and organogenesis. Notochord, a typical chordate organ, undergoes elongation to perform its regulatory roles and to form the structural support in the embryo. Notochord elongation is morphologically similar across all chordates, but ascidian has evolved distinct molecular and cellular processes. Here, we summarize th...

Menstrual cycle-related fluctuations in oxytocin concentrations: A systematic review and meta-analysis.

Oxytocin affects physiological and psychological functions that are often expressed sex-specifically, suggesting interactions between oxytocin and sex hormones. As female sex hormone concentrations change during the menstrual cycle, oxytocin might fluctuate, too. This systematic review and meta-analysis investigated endogenous oxytocin concentrations across menstrual cycle phases in healthy women....

The Immobilization of Candida rugosa Lipase on the Modified Polyethersulfone with MOF Nanoparticles as an Excellent Performance Bioreactor Membrane.

In this study, the modified nanocomposite membrane of polyethersulfone (PES) with NH-MIL-101(Cr) as a metal-organic framework (MOF) is exploited for Candida rugosa lipase (CRL) immobilization. To that end, the various amounts of NH-MIL-101(Cr) nanoparticles are blended into PES casting solution to fabricate ultrafiltration membrane via phase inversion technique. The incorporation efficiency of NH-...

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