Theoretical study of the chemisorption of H2 on boron cluster surfaces

“Ab initio” RHF calculations are used to investigate the chemisorption of a H₂ molecule on boron cluster surfaces. Potential energy surfaces and electron charge difference density plots are given. The results obtained indicate that the H₂ molecule in certain cases is dissociated on the surface, and that the hydrogen atoms are individually bound to different boron atoms. It is also found that the chemisorbed hydrogen atoms can move almost freely in certain directions parallel to the boron surface.     

Classical microscopic calculation of fast heavy-ion collisions

We consider heavy-ion collisions with beam energies of a few hundred MeV/nucleon, because such collisions seem favorable for producing compressed nuclear matter. As an alternative to hydrodynamic ways of calculating such collisions, we are investigating a microscopic, rapid (and therefore economical) simulation method. There are two simplifications basic to this method: (i) using classical particle kinematics, and (ii) taking nucleonnucleon interactions into account via cross sections rather than explicit forces. Some other simplifications, concerning nuclear binding etc., are presently crude but will be improved. Even at normal density, nuclear matter is not so dilute; therefore our calculations show some sensitivity to details of the mechanism assume for nucleon-nucleon scattering. For head-on collision of two mass-235 nuclei, our present calculations yield maximum densities between 2 and 3 times that of normal nuclear matter.     

Langevin approach for stochastic Hodgkin–Huxley dynamics with discretization of channel open fraction

The random opening and closing of ion channels establishes channel noise, which can be approximated and included into stochastic differential equations (Langevin approach). The Langevin approach is often incorporated to model stochastic ion channel dynamics for systems with a large number of channels. Here, we introduce a discretization procedure of a channel-based Langevin approach to simulate the stochastic channel dynamics with small and intermediate numbers of channels. We show that our Langevin approach with discrete channel open fractions can give a good approximation of the original Markov dynamics even for only 10 K⁺$10{\text{K}}^{+}$ channels. We suggest that the better approximation by the discretized Langevin approach originates from the improved representation of events that trigger action potentials.     

Investigations into distribution of lidocaine in human autopsy material

With screening methods in the legal medicine drugs were often detected in autopsy material. In this study the antiarrhythmic and the local anesthetic drug lidocaine could be proved in fifty‐one cases and determined in different autopsy materials. For the first time the comparison of so many distribution patterns of lidocaine in human compartments was possible. A liquid‐liquid extraction procedure, a standard addition method and LC/MS/MS were used for analytics. The measured concentrations in blood were in the therapeutic range or lower. The time between lidocaine application and death was given in twenty‐nine cases. These data were very helpful to estimate and interpret the distribution process of lidocaine between application and death. This time exerted a crucial influence on the distribution of lidocaine in the compartments. Most of the intravenous applicated lidocaine was found in heart blood after a very short time of distribution. Afterwards the highest concentrations were measured in brain. Later the highest concentration was found in the kidney samples or in urine. If the time between lidocaine application and death is known, the results of this study can be used to deepen the knowledge of its pharmacokinetics. If this time is unknown, the circumstances and the causes of death can be better explained. Copyright © 2015 John Wiley & Sons, Ltd.     

Molecular dynamics simulations of biotin carboxylase

Biotin carboxylase catalyzes the ATP-dependent carboxylation of biotin and is one component of the multienzyme complex acetyl-CoA carboxylase that catalyzes the first committed step in fatty acid synthesis in all organisms. Biotin carboxylase from Escherichia coli, whose crystal structures with and without ATP bound have been determined, has served as a model system for this component of the acetyl-CoA carboxylase complex. The two crystal structures revealed a large conformational change of one domain relative to the other domains when ATP is bound. Unfortunately, the crystal structure with ATP bound was obtained with an inactive site-directed mutant of the enzyme. As a consequence the structure with ATP bound lacked key structural information such as for the Mg2+ ions and contained altered conformations of key active-site residues. Therefore, nanosecond molecular dynamics studies of the wild-type biotin carboxylase were undertaken to supplant and amend the results of the crystal structures. Specifically, the protein-metal interactions of the two catalytically critical Mg2+ ions bound in the active site are presented along with a reevaluation of the conformations of active-site residues bound to ATP. In addition, the regions of the polypeptide chain that serve as hinges for the large conformational change were identified. The results of the hinge analysis complemented a covariance analysis that identified the individual structural elements of biotin carboxylase that change their conformation in response to ATP binding.