This work further improves the pseudo-transient approach for Poisson Boltzmann equation (PBE) in electrostatic analysis of solvated biomolecules. The numerical solution nonlinear PBE is known to involve many difficulties, such as exponential term, strong singularity by source terms, and complex dielectric interface. Recently, a pseudo-time ghost-fluid method (GFM) has been developed [S. Ahmed U...

Abstract Different types of transport in topological semimetals probe the signatures their band topology directly. Using Landuer-Buttiker formalism, we study through a rectangular potential barrier created across junction between two multi-Weyl (MSMs). In contrast to regular Weyl semimetal with charge J = 1, MSMs are allowed have monopole charges > 1. Consequently, structures show highly ani...

Organic compounds designed to serve as stable dendrimer cores were developed. A series of aminosugar and amino polyol containing G0 dendrimers were synthesized. The reaction mixture composition was checked by MALDI TOF mass spectrometry, while that of purified products - by 1H and 13C NMR combined with 2D NMR spectroscopy as well as MALDI TOF MSMS mass spectra. Mass spectrometric fragmentation ...

Argonaute (Ago) proteins and microRNAs (miRNAs) are central components in RNA interference, which is a key cellular mechanism for sequence-specific gene silencing. Despite intensive studies, molecular mechanisms of how Ago recognizes miRNA remain largely elusive. In this study, we propose a two-step mechanism for this molecular recognition: selective binding followed by structural re-arrangemen...

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...

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 ...