Systematic QM/MM Study for Predicting P NMR Chemical Shifts of Adenosine Nucleotides in Solution and Stages of ATP Hydrolysis in a Protein Environment.

NMR (nuclear magnetic resonance) spectroscopy allows for important atomistic insights into the structure and dynamics of biological macromolecules; however, reliable assignments of experimental spectra are often difficult. Herein, quantum mechanical/molecular mechanical (QM/MM) calculations can provide crucial support. A major problem for the simulations is that experimental NMR signals are time-averaged over much longer time scales, and since computed chemical shifts are highly sensitive to local changes in the electronic and structural environment, sufficiently large averages over representative structural ensembles are essential.

Triploid Hybrid Vigor in Above-Ground Growth and Methane Fermentation Efficiency of Energy Willow.

Hybrid vigor and polyploidy are genetic events widely utilized to increase the productivity of crops. Given that bioenergy usage needs to be expanded, we investigated triploid hybrid vigor in terms of the biology of biomass-related willow traits and their relevance to the control of biomethane production. To produce triploid hybrid genotypes, we crossed two female diploid Swedish cultivars (Inger, Tordis) with two male autotetraploid willow ( variants (PP-E7, PP-E15).

Advances in the optimization of therapeutic drug monitoring using serum, tissue and faecal anti-tumour necrosis factor concentration in patients with inflammatory bowel disease treated with TNF-α antagonists.

Introduction: The relationship between clinical outcomes and serum anti-TNF levels is controversial. The of this study was to perform simultaneous analyses of serum, mucosal, and fecal anti-TNF-α levels.

Methods: Consecutive IBD patients who received maintenance anti-TNF-α therapy were enrolled.

Epidemiological data and utilization patterns of anti-TNF alpha therapy in the Hungarian ulcerative colitis population between 2012-2016.

: Anti-TNF therapy is efficacious in the maintenance of remission in ulcerative colitis (UC); however, long-term data on real-life use of these agents are lacking.: This observational, retrospective, epidemiological study using the National Health Insurance Fund social security database aimed to understand patient characteristics and therapeutic patterns of anti-TNF therapy. Data of adult Hungarian, UC patients treated with anti-TNF agents (IFX-infliximab, ADA-adalimumab) between 2012 and 2016 were analyzed.