Magainin-2 is a natural peptide that kills bacteria at concentrations that are harmless to animal cells. Molecular modelling methods were applied to investigate basic mechanisms of magainin-2 amide (M2a) membrane selectivity. Three computer models of a lipid matrix of either animal or bacterial membrane containing M2a were constructed and simulated. Specific interactions between membrane lipids...

Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over fast momentum degrees of freedom and construct thermostat equations in configuration space. The equations of motion are deterministic analogues of the Smoluch...

Operator procedures are documents telling operators what to do in various situations. They are widely used in process industries including the nuclear power industry. The correctness of such procedures is of great importance. We describe how model checking can be used to detect potential errors and to verify properties of operator procedures. As there could be problems with modelling and model ...

This paper presents a general review on hybrid modelling which is about to become ubiquitous in biological and medical modelling. Hybrid modelling is classically defined as the coupling of a continuous approach with a discrete one, in order to model a complex phenomenon that cannot be described in a standard homogeneous way mainly due to its inherent multiscale nature. In fact, hybrid modelling...

......... ......................................................................................................... 23 References........ ........................................................................................................ 35 CHAPTER 4. DISSIMILAR HEAT CONDUCTION MECHANISMS IN ANALOGOUS 2D NANOMATERIALS WITH ISOTOPE SUBSTITUTION: GRAPHENE VERSUS SILICENE........................

The art of animation relies upon modeling objects that change over time. A sequence of static images is displayed to produce an illusion of motion. Even for simple cases, a careful analysis exposes that formal topological guarantees are often lacking. This absence of rigor can result in subtle, but significant, topological flaws. A new modeling approach is proposed to integrate topological rigo...

Cyclofructins composed of six (CF6, 1) to ten (CF10, 5) β(1→2)-linked fructofuranose units (i.e. cyclo[D-Fruf β(1→2)]n with n = 6 10) were subjected to a detailed molecular modeling study. 1, 2, and 3 are disk-type shaped molecules without a cavity, whereas the nonamer (4) and decamer (5) adopt torus-like conformations that allow the formation of inclusion complexes similar to those of cyclodex...

This paper presents an analysis of entropy-based molecular descriptors. Specifically, we use real chemical structures, as well as synthetic isomeric structures, and investigate properties of and among descriptors with respect to the used data set by a statistical analysis. Our numerical results provide evidence that synthetic chemical structures are notably different to real chemical structures...

The National Cancer Institute of the U.S.A. maintains a repository of about 500,000 chemicals which it has tested at some time for anticancer activity. As new chemotherapeutic targets present themselves, methods have been developed by which this large database can be re-examined without resorting to expensive high-volume biological screening. Electronic screening, the method described in this p...

In the last 50 years, very many new energetic compounds have been made as potential ingredients for explosive, propellant and pyrotechnic formulations. Of these compounds very few have come to be used in military munitions. To obtain a better understanding of why this has been the case and to help address the discrepancy, the NATO Insensitive Munitions Information Centre (NIMIC) held a workshop...