An Efficient Labelling Approach to Harness Backbone and Side‐Chain Protons in 1H‐Detected Solid‐State NMR Spectroscopy

¹H‐detection can greatly improve spectral sensitivity in biological solid‐state NMR (ssNMR), thus allowing the study of larger and more complex proteins. However, the general requirement to perdeuterate proteins critically curtails the potential of ¹H‐detection by the loss of aliphatic side‐chain protons, which are important probes for protein structure and function. Introduced herein is a labelling scheme for ¹H‐detected ssNMR, and it gives high quality spectra for both side‐chain and backbone protons, and allows quantitative assignments and aids in probing interresidual contacts. Excellent ¹H resolution in membrane proteins is obtained, the topology and dynamics of an ion channel were studied. This labelling scheme will open new avenues for the study of challenging proteins by ssNMR.     

Polarizable coarse‐grained models for molecular dynamics simulation of liquid cyclohexane

Force field parameters for polarizable coarse‐grained (CG) supra‐atomic models of liquid cyclohexane are proposed. Two different bead sizes were investigated, one representing two fine‐grained (FG) CH₂r united atoms of the cyclohexane ring, and one representing three FG CH₂r united atoms. Electronic polarizability is represented by a massless charge‐on‐spring particle connected to each CG bead. The model parameters were calibrated against the experimental density and heat of vaporization of liquid cyclohexane, and the free energy of cyclohexane hydration. Both models show good agreement with thermodynamic properties of cyclohexane, yet overestimate the self‐diffusion. The dielectric properties of the polarizable models agree very well with experiment. © 2015 Wiley Periodicals, Inc.     

Comparison of stabilization modes of a symmetrical third-order non-linear oscillatory unit

The possibility of constructing symmetrical stabilized oscillator models that operate in several phases instead of operating in two phases, as is more usual, is considered in the present paper. In particular, symmetrical oscillator models operating in three phases are discussed comprehensively. An interesting feature of their dynamic behaviour, e.g. the appearance of limit cycles which are regionally stable and not orbitally stable, as is the case in the two phase counterpart, is suggested and dealt with.     

On the stereochemistry of 2-hydroxyethylphosphonate dioxygenase

Stereochemical investigations have shown that the conversion of 2-hydroxyethylphosphonate to hydroxymethylphosphonate by the enzyme HEPD involves removal of the pro-S hydrogen at C2 and, surprisingly, the loss of stereochemical information at C1. As a result, the mechanisms previously proposed for HEPD must be re-evaluated.     

Functionalization of Silk Fibroin with NeutrAvidin and Biotin

New methods are needed to modify silk biomaterials with bioactive molecules for tissue engineering and drug delivery. In the present study, silk fibroin in solution or in microsphere format was coupled with NeutrAvidin via carbodiimide chemistry. Silk fibroin retained its self‐assembly features after reaction. It was found that more than four NeutrAvidin molecules bound to one silk molecule. Non‐specific binding of biotin or NeutrAvidin to silk microspheres could be reduced by pre‐treatment of the microspheres with BSA or post‐treatment with detergent. The NeutrAvidin‐coupled silk microspheres were coupled with biotinylated anti‐CD3 antibody and the functionalized microspheres were able to specifically bind to the CD3 positive T‐lymphocytic cell line Jurkat.

     

An algorithm to compute <Emphasis Type="Italic">ω</Emphasis>-primality in a numerical monoid

Let M be a commutative, cancellative, atomic monoid and x a nonunit in M. We define ω(x)=n if n is the smallest positive integer with the property that whenever x∣a ₁???a _t , where each a _i is an atom, there is a T?{1,2,…,t} with |T|≤n such that x∣∏_k∈T a _k . The ω-function measures how far x is from being prime in M. In this paper, we give an algorithm for computing ω(x) in any numerical monoid. Simple formulas for ω(x) are given for numerical monoids of the form 〈n,n+1,…,2n?1〉, where n≥3, and 〈n,n+1,…,2n?2〉, where n≥4. The paper then focuses on the special case of 2-generator numerical monoids. We give a formula for computing ω(x) in this case and also necessary and sufficient conditions for determining when x is an atom. Finally, we analyze the asymptotic behavior of ω(x) by computing \(\lim_{x\rightarrow \infty}\frac{\omega(x)}{x}\).     

Production of lantipeptides in Escherichia coli

Lantipeptides are ribosomally synthesized and posttranslationally modified peptides containing thioether cross-links. We describe the preparation of seven different lantipeptides in Escherichia coli and demonstrate that this methodology can be used to incorporate nonproteinogenic amino acids.