BACKGROUND Peptide-based analysis of whole blood using electrospray tandem mass spectrometry (MSMS) in multiple reaction monitoring (MRM) mode enables rapid detection and sequence confirmation of clinically significant hemoglobin (Hb) variants. We applied a similar, quantitative approach to the measurement of delta:beta-globin peptide ratios as potential surrogate markers of HbA(2), a biomarker...

We present a dynamic coarse-graining technique that allows one to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSMs), which we construct from molecular dynamics simulations using the pulling coordinate as an order parameter. We obtain a sequence of MSMs as a function of the discretized pullin...

SUMMARY Markov state models (MSMs) for the study of biomolecule folding simulations have emerged as a powerful tool for computational study of folding dynamics. MSMExplorer is a visualization application purpose-built to visualize these MSMs with an aim to increase the efficacy and reach of MSM science. AVAILABILITY MSMExplorer is available for download from https://simtk.org/home/msmexplorer...

Two bisbenzylisoquinoline alkaloids, two morphine alkaloids, one aporphine alkaloid, syringaresinol and aristolochic acid І were selected as marker compounds and simultaneously analyzed using an ultra-high pressure liquid chromatography-diode array detection (UHPLC-DAD) method. These marker compounds were used for the quality control of Fangchi species of different origins, including Sinomenium...

BACKGROUND Migrant men who have sex with men (MSM) have a higher predisposition for HIV transmission. We aimed to determine and compare the prevalence and trends of HIV, Syphilis, and HCV between migrant and resident MSM in Shandong, China. METHODS A serial cross-sectional study was conducted in eight cities in Shandong, China from 2010 to 2014. The surveys collected information on demographi...

In this paper we analyse static properties of mass spring models (MSMs) with the focus modelling non crystalline materials, and explore basic improvements, which can be made to MSMs disordered point placement. Presented techniques address problem high variance MSM occur due randomised nature distribution. The is placed on tuning parameters in a way would compensate for local non-uniformity dens...

CONSPECTUS: Protein function is inextricably linked to protein dynamics. As we move from a static structural picture to a dynamic ensemble view of protein structure and function, novel computational paradigms are required for observing and understanding conformational dynamics of proteins and its functional implications. In principle, molecular dynamics simulations can provide the time evolutio...

Hydrophilic interaction-ultra high performance liquid chromatography (HILIC-UHPLC) allows the analysis of highly polar metabolites, providing complementary information to reversed-phase (RP) chromatography. By optimization of the preparation and analytical conditions in HILIC mode, HILIC-UHPLC/MS was applied for the global metabolic profiling of rat plasma samples generated in an experimental m...

BACKGROUND AND AIM: Isthmuses are narrow and strip shaped connections between two canals containing pulpal tissue that may encompass bacteria as well. They are hardly accessible for cleaning; therefore, success and failure of root canal treatments could be affected by their presence. The present study was carried out aiming to evaluate the incidence, location, and type of isthmus in mandibular ...

OBJECTIVE To assess the impact of the sexual component of AIDS and HIV campaigns on transmission of HIV and other sexually transmitted infections (STIs). DESIGN Comparison of time series data. SETTING England, 1971-1999. OUTCOME MEASURES HIV transmission and diagnoses among men who have sex with men (MSMs), rates of attendances and specific STI diagnoses (per 100 000 total population) at ...