Molecular Topology and Computation

Dear Colleagues,

Molecular topology, as part of mathematical chemistry, deals with the algebraic description of molecules, allowing their unique and easy characterization. Connecting the determinants of chemical bonding and the chemical properties of atoms, topology computes a model for explaining how atoms’ ethereal wave functions must fit together. One of the principal goals of chemistry is to establish relations between the properties of molecules and their structure, and countless results along these lines have been obtained. The vast majority of such rules are heuristic in nature, and quantitative relations are desired for both the classification and the development of new, potent chemical compounds. While the foundation of any such relation is on molecular topology, molecular geometry plays an important role in most biological applications. Complex molecular computations are involved in arriving to an optimal molecular confirmation as well as in the calculation of molecular properties and indices. When carrying out calculations, it is important to consider that with the increase in the simplification in representation, degeneration of the whole pool of possible calculations increases, and more molecules receive the same representation; this is favorable for problems seeking similarities and unfavorable for problems seeking dissimilarities. Computing of a large number of molecular descriptors generates big data, and in some instances. if it is large enough, it should provide answers for all.

Prof. Dr. Lorentz Jäntschi
Dr. Dušanka Janežić
Topic Editors