Design principles for Bernal spirals and helices with tunable pitch (2014)
Journal Article
Fejer, S., Chakrabarti, D., Kusumaatmaja, H., & Wales, D. (2014). Design principles for Bernal spirals and helices with tunable pitch. Nanoscale, 6(16), 9448-9456. https://doi.org/10.1039/c4nr00324a

Using the framework of potential energy landscape theory, we describe two in silico designs for self-assembling helical colloidal superstructures based upon dipolar dumbbells and Janus-type building blocks, respectively. Helical superstructures with... Read More about Design principles for Bernal spirals and helices with tunable pitch.

Exploring energy landscapes: from molecular to mesoscopic systems (2014)
Journal Article
Chakrabarti, D., Kusumaatmaja, H., Rühle, V., & Wales, D. (2014). Exploring energy landscapes: from molecular to mesoscopic systems. Physical Chemistry Chemical Physics, 16(11), 5014- 5025. https://doi.org/10.1039/c3cp52603h

We review a comprehensive computational framework to survey the potential energy landscape for systems composed of rigid or partially rigid molecules. Illustrative case studies relevant to a wide range of molecular clusters and soft and condensed mat... Read More about Exploring energy landscapes: from molecular to mesoscopic systems.

A conformational factorisation approach for estimating the binding free energies of macromolecules (2014)
Journal Article
Mochizuki, K., Whittleston, C., Somani, S., Kusumaatmaja, H., & Wales, D. (2014). A conformational factorisation approach for estimating the binding free energies of macromolecules. Physical Chemistry Chemical Physics, 16(7), 2842-2853. https://doi.org/10.1039/c3cp53537a

We present a conformational factorization approach. The theory is based on a superposition partition function, decomposed as a sum over contributions from local minima. The factorisation greatly reduces the number of minima that need to be considered... Read More about A conformational factorisation approach for estimating the binding free energies of macromolecules.