A similar error occurs in the figure legend for Supplementary Fig. 16. The figure legend should read: ‘Supplementary Fig. 16: Distribution of simulated trajectory lengths. For the (a) apo and (b) holo CaM systems, 12,184 and 9,995 trajectories were simulated for a total time of 256 and 455 ms, respectively. Trajectories shorter than the lag time at which the MSMs were built were eliminated from...

The authors are grateful to Dr. Aygul Balcioglu, Research Scientist at MIT for providing fresh microdialysis samples for these experiments. Overview Purpose: To develop an Ultra High Performance Liquid Chromatography (UHPLC) method to resolve the major biogenic amine and their acid metabolites in a microdialysis sample collected from the rat brain with improved throughput using the Thermo Scien...

Abbreviations: UHPLC: Ultra-High-Performance Liquid Chromatography; HESI: Heated Electrospray Ionization; MS: Mass Spectrometry; MS/ MS: Tandem Mass Spectrometry; BCS: Biopharmaceutics Classification System; FDA: Food and Drug Administration; PK: Pharmacokinetic; IS: Internal Standard; m/z: mass-to-charge ratio; Cmax: Peak Plasma Concentration of Drug; Tmax: Time required to reach the peak plas...

Introduction Chronic otomastoiditis causes pain, otorrhea, and hearing loss resulting from the growth of tissue within the normally hollow mastoid cavity. Objectives In this report, we used a lipidomics approach to profile major mastoid bone and tissue lipids from patients with and without otomastoiditis. Methods The bone dust created during mastoidectomy, as well as the mastoid tissue, was ana...

Marginal structural models (MSMs) and inverse probability weighting can be used to estimate risk in a cohort of active workers if there is a time-varying confounder (e.g., health status) affected by prior exposure-a feature of the healthy worker survivor effect. We applied Cox MSMs in a study of incident ischemic heart disease and exposure to particulate matter with aerodynamic diameter of 2.5 ...

We use Markov state models (MSMs) to analyze the dynamics of a β-hairpin-forming peptide in Monte Carlo (MC) simulations with interacting protein crowders, for two different types of crowder proteins [bovine pancreatic trypsin inhibitor (BPTI) and GB1]. In these systems, at the temperature used, the peptide can be folded or unfolded and bound or unbound to crowder molecules. Four or five major ...

Orellanine (3,3',4,4'-tetrahydroxy-2,2'-bipyridine-1,1'-dioxide) is a tetrahydroxylated di-N-oxidized bipyridine compound. The toxin, present in certain species of Cortinarius mushrooms, is structurally similar to herbicides Paraquat and Diquat. Cortinarius orellanus and Cortinarius rubellus are the major orellanine-containing mushrooms. Cortinarius mushrooms are widely reported in Europe where...

Crenate broomrape (Orobanche crenata) is considered to be the major constraint for legume crops in Mediterranean countries. Strategies of control have been developed, but only marginal successes have been achieved. For the efficient control of the parasite, a better understanding of its interaction and associated resistance mechanisms at the molecular level is required. The pea response to this...

Coupling UHPLC with accurate-mass Q-TOF mass spectrometry, combined with multivariate statistical analysis, has been demonstrated to be a promising tool for profiling whiskey. Using this technique, sets of compounds were identified that enabled discrimination among whiskey types, bourbon producers, and whiskey age.

BACKGROUND Vitamin B1 (thiamine-diphosphate) and B6 (pyridoxal-5'phosphate) are micronutrients. Analysis of these micronutrients is important to diagnose potential deficiency which often occurs in elderly people due to malnutrition, in severe alcoholism and in gastrointestinal compromise due to bypass surgery or disease. Existing High Performance Liquid Chromatography (HPLC) based methods inclu...