We have simulated pure liquid butane, methanol and hydrated alanine polypeptide with the Monte Carlo technique using three kinds of random number generators -the standard Linear Congruential Generator (LCG), a modification of the LCG with additional randomization used in the BOSS software, and the "Mersenne Twister" generator by Matsumoto and Nishimura. While using the latter two random number generators leads to reasonably similar physical features, the LCG produces a significant different results. For the pure fluids, a noticeable expansion occurs. Using the original LCG on butane yields a molecular volume of 171.4 Å 3 per molecule compared to ca. 163.6-163.9 Å 3 for the other two generators, a deviation of about 5%. For methanol, the LCG produces an average volume of 86.3 Å 3 per molecule, which is about 24% higher than the 68.8-70.2 Å 3 obtained with the random number generator in BOSS and the generator by Matsumoto and Nishimura. In case of the hydrated tridecaalanine peptide, the volume and energy tend to be noticeably greater with the LCG than with the BOSS (modified LCG) random number generator. For the simulated hydrated extended conformation of tridecaalanine, the difference in volume reached ca. 87%. The uniformity and periodicity of the generators do not seem to play the crucial role in these phenomena. We conclude that it is important to test a random number generator by modeling a system such as the pure liquid methanol with a well-established force field before routinely employing it in Monte Carlo simulations.
Cell therapies in the treatment of central nervous system disease and injury, such as spinal cord injury, multiple sclerosis, sequelae of stroke, amyotrophic lateral sclerosis, and cerebral palsy, have been studied in the clinic for the last 10-20 years. Excitingly, many studies have demonstrated that most patients appear to have some functional improvement following administration of different types of cells by different routes with relatively low risk and good tolerability. However, there are some misconceptions that hinder the development of cell-based neurorestorative strategies. It is a considerable challenge but also an opportunity for physicians in neurorestoratology to face these issues. This review briefly outlines the progress made in neurorestoratology, discusses the relevant issues, and attempts to correct the misconceptions.
Bond-order potentials provide a powerful class of models for simulating chemically reactive systems with classical potentials. In these models, the covalent bonding interactions adapt to the environment, allowing bond strength to change in response to local chemical changes. However, the non-bonded interactions should also adapt in response to chemical changes, an effect which is neglected in current bond-order potentials. Here the AIREBO potential is extended to include adaptive Lennard-Jones terms, allowing the van der Waals interactions to vary adaptively with the chemical environment. The resulting potential energy surface and its gradient remain continuous, allowing it to be used for dynamics simulations. This new potential is parameterized for hydrocarbons, and is fit to the energetics and densities of a variety of condensed phase molecular hydrocarbons. The resulting model is more accurate for modeling aromatic and other unsaturated hydrocarbon species, for which the original AIREBO potential had some deficiencies. Testing on compounds not used in the fitting procedure shows that the new model performs substantially better in predicting heats of vaporization and pressures (or densities) of condensed-phase molecular hydrocarbons.
Olfactory ensheathing cells (OECs) have shown promising results for patients with neurologic diseases in non-double-blind, placebo control studies. Thirty patients with a unilateral ischemic stroke of more than a year were enrolled in a phase 2, multicenter, randomized, double-blind, and placebo-controlled cell therapy trial with a subsequent 12-month follow-up. The primary therapeutic objective has shown that after 12 months, there were significant differences in National Institutes of Health Stroke Scale (NIHSS), modified Rankin Scale (mRS) and Barthel Index (BI) assessment scores among the OEC group, Schwann cell group and placebo medium group at one-year follow-up. The second therapeutic objective found that there were significant differences in NIHSS, mRS, and BI assessment scores when comparing the endpoint data with the baseline data in the OEC group. There was neither hypersensitivity reaction nor adverse event. The results of this multicenter, randomized, double-blind, and placebo-controlled study indicate that injecting OECs into the olfactory sub-mucosa have neurorestorative effects, which can improve the quality of life for patients with chronic ischemic strokes without serious side effects.
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