One of the main pharmacological problems today in the treatment of chronic inflammation diseases consists of the fact that anti-inflammatory drugs usually exhibit side effects. The natural products offer a great hope in the identification of bioactive lead compounds and their development into drugs for treating inflammatory diseases. Computer-aided drug design has proved to be a very useful too...

Generation of manifold mesh is an urgent issue in mathematical simulations of biomolecule using boundary element methods (BEM) or finite element method (FEM). Defects, such as not closed mesh, intersection of elements and missing of small structures, exist in surface meshes generated by most of the current meshing method. Usually the molecular surface meshes produced by existing methods need to...

DNA nanotechnology holds the potential for enabling new tools for biomedical engineering, including diagnosis, prognosis, and therapeutics. However, applications for DNA devices are thought to be limited by rapid enzymatic degradation in serum and blood. Here, we demonstrate that a key aspect of DNA nanotechnology-programmable molecular shape-plays a substantial role in device lifetimes. These ...

1 4 N N Q R spectra of [Co(NH 3 ) 6 ] • 3C1, [ C o ( N H 3 ) 5 C 0 3 ] • N 0 3 , [ Zn (NH 3 ) 4 ] • 2C1, [Zn (NH 3 ) 4 ] • (BF 4 ) 2 , and [Ag (NH 3 ) 4 ] • N 0 3 were obtained at 77 K . The results, analyzed by means of the topology of the charge distr ibut ion obtained from ab-initio M O calculations of free and of a model of coordinated N H 3 , showed that bonding to the metalion produces a ...

This investigation proposes the use of molecular network topology for drug delivery and diagnosis network design. Three modules of molecular network topologies, such as bus, star, and ring networks, are designed and manipulated based on a micro- and nanoring resonator system. The transportation of the trapping molecules by light in the network is described and the theoretical background is revi...

The nascent field of computational topology holds great promise for resolving several long-standing industrial design modeling challenges. Geometric modeling has become commonplace in industry as manifested by the critical use of Computer Aided Geometric Design (CAGD) systems within the automotive, aerospace, shipbuilding and consumer product industries. Commercial CAGD packages depend upon com...

An algorithm, MOLORD, is proposed for defining real number invariants for subgraphs of various sizes in molecular graphs. The algorithm is based on iterative line derivati ves and accounts for heteroatoms by means of their electronegativities. It can be used in topological equivalence perception as well as to provide local and global descriptors for QSPR or QSAR studies. The algorithm is implem...

The pharmaceutical industry is currently facing a high clinical attrition rate. In order to prevent the late-stage clinical failure, many investigations on compound quality and druglikeness of compounds have been carried out. It has been widely accepted that molecular size and lipophilicity plays an important role in compound quality. Many attempts have been done to find out other factors which...

The use of graph theoretical approaches to describe the chemical structure of organic compounds has accomplished more and more relevance along the later years. Since the early times in which such formalism was used to predict simple properties on simple molecules, such as boiling points of alkanes, up to the designfor instanceof novel lead anticancer drugs, a significant progress was achieved a...