Correct protonation of titratable groups in biomolecules is crucial for their accurate description by molecular dynamics simulations. In the context of constant pH simulations, an additional protonation degree of freedom is introduced for each titratable site, allowing the protonation state to change dynamically with changing structure or electrostatics. Here, we extend previous approaches for ...

The protonation constants of L-Aspartic acid have been studied pH-metrically in various concentrations (0-60% v/v) of acetonitrile- and ethylene glycol-water mixtures maintaining an ionic strength of 0.16 mol L-1 at 303K. The protonation constants have been calculated with the computer program MINIQUAD75 and are selected based on statistical parameters. Linear variation of step-wise protonation...

The present study determined and compared contents of macro- (Nitrogen-N, Phosphorus-P, Potassium-K, Calcium-Ca, Magnesium-Mg) and micro- (Zinc-Zn, Iron-Fe, Manganese-Mn, Cupper-Cu) nutrients in four seagrass species big-leaved (BL) Halophila ovalis (R. Br.) Hook. f., small-leaved (SL) H. ovalis (R. Br.) Ascherson, H. spinulosa (R. Br.) Aschers. in Neumayer and Halodule uninervis (Forssk.) Asch...

The dependence on ionic strength of protonation of L-aspartic acid and its complexation withdioxouranium(VI) is reported in sodium perchlorate solution as a background salt. The measurementshave been performed at 25 ± 0.1 °C and various ionic strengths in the range 0.1 to 1.0 mol dm-3, using acombination of potentiometric and spectrophotometric techniques. The overall analysis of the present an...

The very fast relaxation of the excited states to the ground state in DNA/RNA bases is a necessary process to ensure the photostability of DNA and its rate is highly sensitive to the tautomeric form of the bases. Protonation of the bases plays a crucial role in many biochemical and mutagenic processes and it can result in alternative tautomeric structures, thus making important the knowledge of...

Framed in Farahzad’s (2009) critical discourse analysis (CDA) model, the present research aimed at analyzing these influences in two Persian translations of Alice’s Adventures in Wonderland at micro and macro levels. To do so, the textual features at micro-level, while the constituent aspects about the translated texts at macro-level were examined. As to the micro-level analysis, it was found t...

Background and Objectives: The goal of current study is to evaluate the performance of hospitals and their departments. This manuscript aimed at estimation of the most productive scale size (MPSS), returns to scale (RTS), and benchmarking for inefficient hospitals and their departments. Methods: The radial and non-radial data envelopment analysis (DEA) ap...

The present study determined and compared contents of macro- (Nitrogen-N, Phosphorus-P, Potassium-K, Calcium-Ca, Magnesium-Mg) and micro- (Zinc-Zn, Iron-Fe, Manganese-Mn, Cupper-Cu) nutrients in four seagrass species big-leaved (BL) Halophila ovalis (R. Br.) Hook. f., small-leaved (SL) H. ovalis (R. Br.) Ascherson, H. spinulosa (R. Br.) Aschers. in Neumayer and Halodule uninervis (Forssk.) Asch...

poliomyelitis, an acute viral infectious disease caused by poliovirus, still remains a public health problem in developing countries. despite the global effort to eradicate polio, continuing the polio immunization with a potent and safe vaccine is essential. for accurate vaccine evaluation, three types of cell lines including hela, hep2c and vero were evaluated and compared using two methods of...