Stir bar sorptive extraction followed by liquid desorption and high performance liquid chromatography with tandem mass spectrometry (SBSE-LD-LC-MSMS) has been developed for the determination of 15 pesticides or selected metabolites from different families (herbicides, insecticides, fungicides) in surface water samples. The optimization of parameters that could influence SBSE-LD efficiency was c...

Markov state models (MSMs) have become a popular approach for investigating the conformational dynamics of proteins and other biomolecules. MSMs are typically built from numerous molecular dynamics simulations by dividing the sampled configurations into a large number of microstates based on geometric criteria. The resulting microstate model can then be coarse-grained into a more understandable...

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...

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...