Figure 2: Formation of a polypeptide by reaction of amino acids. (R , R and R may be the same or different 1 2 3 side groups). These contaminants are removed during processing. Clean wool, together with other animal fibres, belongs to a group of proteins known as keratins. Unlike cotton and the majority of synthetic fibres, wool does not have a homogeneous structure. Wool fibres have highly com...

This paper describes the application of the Relaxation By Elimination (RBE) method to matching the 3D structure of molecules in chemical databases within the frame work of binary correlation matrix memories. The paper illustrates that, when combined with distributed representations, the method maps well onto these networks, allowing high performance implementation in parallel systems. It outlin...

The intuitive way of chemists to communicate molecules is via two-dimensional structure diagrams. The straightforward visual representations are mostly preferred to the often complicated systematic chemical names. For chemical patterns, however, no comparable visualization standards have evolved so far. Chemical patterns denoting descriptions of chemical features are needed whenever a set of mo...

Since its introduction in 2005 the IUAPC InChI chemical structure standard has become the international, worldwide standard for defined chemical structures. This presentation will describe the extensive use and dissemination of the InChI and InChIKey structure representations by and for the world-wide chemistry community, the chemical information community, and major publishers and disseminator...

Quantum chemical methods now permit the prediction of many spectroscopic observables in proteins and related model systems, in addition to electrostatic properties, which are found to be in excellent accord with those determined from experiment. I discuss the developments over the past decade in these areas, including predictions of nuclear magnetic resonance chemical shifts, chemical shielding...

Ketcher is an open-source web-based chemical structure editor developed by SciTouch LLC. Being written on pure JavaScript it incorporates high performance, good portability and light weight. Editor supports late versions of all most popular browsers, such as Internet Explorer, Firefox, Safari, Opera and Chrome. It is developed with minimum third-party code to remain its light weight. It is plat...

Chemists working in biomolecular application projects are usually looking at many related molecules (e.g. results of a virtual screening run, lead series development or library design). For a convenient visual analysis of this data it is essential that differences between molecules are easily detectable. This can be quite difficult if structural similarities are not taken into account while cre...

When it was found tha t 2,5-dimethylbenzimidazole inhibits the multiplication of influenza viruses (1-3), a systematic investigation of other alkyl derivatives of benzimidazole was undertaken. I t seemed probable tha t studies on the relationship between the chemical structure of such derivatives and their inhibitory act ivi ty relative to influenza virus multiplication would yield information ...

From accumulating studies of hexameric helicases, a mechano-chemical coupling mechanism has emerged which postulates that the nucleoside triphosphate (NTP) hydrolysis is sequentially coordinated together with the binding and translocation of nucleic acid substrate. Various mechano-chemical models have been proposed for different hexameric helicases with no consensus for a common mechanism. To e...