Introduction

My name is William Wood, and I am a PhD student in Professor Sarah (Sally) Price’s group at UCL. I recently participated in a short-term scientific mission (STSM) funded by the COST action BEST-CSP. I would like to share some of my experiences during this mission.

Research Focus

The main focus of my PhD research is investigating the solid-form differences between two similar pharmaceutical molecules: sulfadiazine (SDZ) and sulfamerazine (SMZ). My research employs crystal structure prediction (CSP) methods, which led to interesting discoveries, such as:

• Unexpectedly large lattice energy differences between the two enantiotropically related forms of SMZ using periodic DFT-D methods.
• The prediction of potential novel forms of SDZ that might be accessible through non-classical crystallization methods like templating.

BEST-CSP Action Involvement

My interest in SMZ, a key component of my PhD project, has driven my participation in the BEST-CSP action. SMZ was included in the first set of molecules for investigation, and I have been serving as the tracker for this molecule.

Within our group, BEST-CSP has already proven to be a valuable computational tool. We have been able to benchmark our relative lattice energy differences with other groups and methods. This benchmarking gives us confidence that our values are likely due to the functional we are using rather than intrinsic issues with our calculations. Additionally, we identified issues in instrumental calibration by comparing our enthalpy data by differential scanning calorimetry (DSC) with other members of the action.

Even at this stage, having reference computational and experimental data has been beneficial for my research. I hope that as more reference data and calculations become available, they will help both experimental and computational researchers as much as they have helped me.

STSM Experience

My supervisor encouraged me to participate in the STSM, seeing it as an excellent opportunity to gather benchmark data for SMZ to contribute to the BEST-CSP database. It was also a chance to learn experimental techniques and conduct experiments based on my computational predictions.

During my STSM, I was warmly hosted by Dr. Doris Braun at the University of Innsbruck. The group members made me feel welcome and were willing to answer any questions I had. The laboratory at Innsbruck was perfectly set up for the type of work I needed to carry out. This setup allowed me to investigate aspects that would have otherwise taken much longer or required the purchase of new equipment.

Conclusion

Through the STSM, I was able to generate valuable data for SMZ to contribute to BEST-CSP and make significant progress on my PhD project. I encourage anyone interested in trying new techniques, improving their existing ones, extending their knowledge, or focusing on any of the BEST-CSP molecules to apply for an STSM. It is a fantastic opportunity to engage in exciting science and make connections worldwide.