SUMMARY The previously disclosed QuantMap method for grouping chemicals by biological activity used online services for much of the data gathering and some of the numerical analysis. The present work attempts to streamline this process by using local copies of the databases and in-house analysis. Using computational methods similar or identical to those used in the previous work, a qualitativel...

In the 1950s we found that all the sites of a well-defined carbon environment of the ketone function contribute to the expression of its properties. This justified a new description of ketones with a topological code. The ketone molecular structure was handled as a simple graph corresponding to an ordered rooted tree. We generalized this treatment to achieve a new, original nomenclature called ...

Sequential atomic rearrangements leading to the coalescence of fullerene cages or tubes are derived by topological analysis. Qualitative reasoning assists the search for the minimum-energy path, which consists of a jump-to-contact formation of covalent bonds between the separate cages and the following ‘‘plastic flow’’ by exclusively Stone-Wales bond rotations. A connecting neck forms and grows...

A crystal-like molecular Borromean ring topology is illustrated in the picture by blinking stars with wavering meteors as background. Guo-Xin Jin and co-workers outline their Research Article on page 15466 that exploration of structural transformations applications complex topologies a hot topic field supramolecular chemistry.

UNLABELLED Force-distance (F-D) curves of single membrane proteins reveal information on inter- and intramolecular interactions occurring within a protein and between proteins. However, the analysis of single-molecule force spectroscopy data is a time consuming and complex process requiring objective criteria. In most cases the user requires additional information to interpret F-D curves. There...

We introduce a mathematical framework describing static response of networks occurring in molecular biology. This formalism has many similarities with the Laplace-Kirchhoff equations for electrical networks. We introduce the concept of graph boundary and we show how the response of the biological networks to external perturbations can be related to the Dirichlet or Neumann problems for the corr...

This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical points in simple selected molecules (local formalism). The results show that unpaired electron-dens...

It is shown that the molecular Aharonov-Bohm effect is neither nonlocal nor topological in the sense of the standard magnetic Aharonov-Bohm effect. It is further argued that there is a close relationship between the molecular Aharonov-Bohm effect and the Aharonov-Casher effect for an electrically neutral spin -1 / 2 particle encircling a line of charge.

The prevalent strategy in the topology optimization phase is to select a subset of members existing in an excessively connected truss, called Ground Structure, such that the overall weight or cost is minimized. Although finding a good topology significantly reduces the overall cost, excessive growth of the size of topology space combined with existence of varied types of design variables challe...

motivated by the recent study on categorical properties of latticevalued topology, the paper considers a generalization of the notion of topological system introduced by s. vickers, providing an algebraic and a coalgebraic category of the new structures. as a result, the nature of the category   topsys   of s. vickers gets clari ed, and a metatheorem is stated, claiming that (latticevalu...