Sarah (Sally) Price - Biography#

In her PhD, Sarah L Price developed anisotropic atom-atom models for the forces between two hydrogen molecules from quantum mechanical charge distributions. She has extended this work to model the forces between organic molecules, including biomolecules and pharmaceuticals in development as small molecule drugs. On moving from Theoretical Chemistry department in Cambridge to set up her own research group at UCL, she started developing a program DMACRYS to use these more realistic models in calculating organic solid state properties. This has been combined with various other substantial codes to give a method of predicting the thermodynamically plausible crystal structures from the molecular diagram. This approach has been adopted by several research groups around Europe, as the most successful one where the codes are available to academics.

SLP has collaborated with many research groups in Europe to contrast the computer predicted structures with those observed in the laboratory, developing the use of calculations to help characterise crystal structures from experimental data and propose experiments for finding new polymorphs.

SLP has also been heavily involved in the development of computer simulation to help understand molecular behaviour of polyatomic molecules. She has used experimental data to challenge and develop the theories and approximations used in the computer modelling, as well as using better approximations to the laws of quantum mechanics to improve the modelling of the forces between molecules.

In 2017, she was elected a Fellow of the Royal Society.

https://en.wikipedia.org/wiki/Sally_Price_(chemist)