Using Symmetries (Beyond Geometric Symmetries) in Chemical Computations: Computing Parameters of Multiple Binding Sites

Abstract

We show how transformation group ideas can be naturally used to generate efficient algorithms for scientific computations. The general approach is illustrated on the example of determining, from the experimental data, the dissociation constants related to multiple binding sites. We also explain how the general transformation group approach is related to the standard (backpropagation) neural networks; this relation justifies the potential universal applicability of the group-related approach.

Keywords

• symmetries
• transformation group approach
• multiple binding sites
• neural networks