Finite-temperature quasicontinuum: Molecular dynamics without all the atoms

Using a combination of statistical mechanics and finite-element interpolation, we develop a coarse-grained (CG) alternative to molecular dynamics (MD) for crystalline solids at constant temperature. The new approach is significantly more efficient than MD and generalizes earlier work on the quasicontinuum method. The method is validated by recovering equilibrium properties of single crystal Ni as a function of temperature. CG dynamical simulations of nanoindentation reveal a strong dependence on temperature of the critical stress to nucleate dislocations under the indenter

IgG and IgM glycosylation patterns in patients undergoing image-guided tumor ablation

General significance: Present work opens a new way for parallel determination of glycosylation changes of both IgG and IgM antibodies by use of high-throughput methods, and their future use as biomarkers for disease diagnosis and prognosis. This article is part of a Special Issue entitled "Glycans in personalised medicine" Guest Editor: Professor Gordan Lauc. (C) 2016 Elsevier B.V. All rights reserved.Proteomic

Root development impacts on the distribution of phosphatase activity:Improvements in quantification using soil zymography

Abstract Zymographic methods for the 2D distribution of phosphatase activity in soils have markedly advanced our understanding of root-soil-microbiota interactions. Robust quantitative approaches for 2D assays, which use 4-methylubelliferyl phosphate (4-MUP), are needed to advance a mechanistic understanding of enzyme behaviour and distribution in soils. We present improvements to the method for phosphatase zymography in rhizobox studies, involving (1) a systematic evaluation of 4-methylumbelliferone (4-MU)-based calibration functions in relation to image exposure time and (2) the development of advanced image analysis tools for lateral and longitudinal distributions of phosphatase activity along barley roots (Hordeum vulgare L., cv Optic). Exposure time (<1–32 s) affected the slope and intercept of 4-MU calibration equations by 4.4- and 5.8-fold, respectively. In lateral root profiles, a linear relationship was found between phosphatase activity and root hair length at 0 cm (7 nKat mm-2), 0.2 cm (48 nKat mm−2), and 2 cm (234 nKat mm−2) distance from the root tips (r = 0.9795, p < 0.0001); an algorithm designed to optimise estimates of phosphatase activity longitudinally confirmed this relationship (r = 0.9462, p < 0.0001). To improve the precision and accuracy of fluorescence-based soil zymography, careful control of calibration and imaging conditions and further development of advanced image analysis techniques are recommended