Scientists from Trinity College Dublin have created a computer program that “draws” the structure of molecules in the style of the famous Dutch artist Piet Mondrian, whose beautiful artwork is instantly recognizable to many. Mondrian’s style, which uses blocks of primary colors separated by lines of varying widths on a white background, has been widely copied or inspired in contemporary culture. But his deceptively simple artwork has fascinated scientists for decades, finding apt applications in the fields of mathematics and statistics.

And now researchers from the School of Chemistry are opening eyes and minds to the beauty of molecular structure, while also asking new questions about the shape and function of molecules. Computer programs available at create a Mondrian graph of any molecule. This is done through an artistic algorithm that combines the laws of chemistry that describe the three-dimensional structure of a molecule into its components, with the two-dimensional style of one of the most influential artists of our time.

For the scientist, this helps to quickly appreciate and demonstrate molecular symmetry, allowing for a deeper understanding than that derived from traditional concepts. And for the artist, it creates a visually pleasing image of contrasting interpretations of symmetry, hopefully inspiring the translation of scientific ideas into work.

Matthias O’Senge, professor of organic chemistry at Trinity, and Hans Fischer, senior researcher at the Institute for Advanced Studies at the Technical University of Munich, are senior authors of the journal article. Chemistry in questionThis is where this creation is shared with the world. He said: “We have been working on this project for several years, initially for fun purposes, to reveal the structure of the molecule in an artistically pleasing way, like a Mondrian-style painting. The resulting ‘pictures’ are unique to each molecule and match what Mondrian and others were trying to do with the De Stijl art movement.

“Symmetry and shape are important aspects of molecular structure and how we interpret molecules and their properties, but often the relationships between chemical structure and derived values ​​are unclear. Inspired by Mondrian’s Composition, we visualized the symmetry information encoded in the 3D data as blocks of color to clearly show how chemical arguments can contribute to symmetry.”

Christopher Kingsbury, a TBSI postdoctoral researcher who designed the project, is the first author of the journal article.

He said: “In chemistry, it is useful to have a universal way of representing molecular structure to help ‘think about’ how a molecule will behave in different environments and how it might react and change shape in the presence of other molecules, but inevitably some nuance is lost.

“The concept of increasing abstraction by eliminating small details and trying to represent a general form is mimicked in Mondrian’s early work, and in a sense, this is what scientists intuitively do when they reduce complex phenomena to a ‘simpler truth.’ With our new approach, a very complex science is looked at from an artistic perspective, which can make it more accessible to a broad audience.”

In recent years, Professor Senge and his team have greatly improved our understanding of porphyrins, a unique class of intensely coloured pigments also known as the ‘colours of life’. In one part of the work, they chemically reengineered these pigments to act like tiny Venus flytraps and capture specific molecules such as pollutants, creating a range of new biological sensors. And now, a new direction where science and art collide could further advance our understanding of how porphyrins work.

“Great art gives us a new perspective on the world,” added Professor Senge. “Like a pastiche, it can allow us to look at familiar molecules like porphyrins with new eyes and help us better understand how their shapes and properties are intertwined.

“More generally, we believe that contemporary initiatives in the field of ‘Art and Science’ require a transformative transgression of disciplinary boundaries and a merging of ‘ArtScience.’ There is a subtle interaction between science and art, and a blending of both aspects within our own fields of activity, and this should be the focus of future developments in both fields.”