Now semi-retired, until October 2016 I was the leader of the Applications Division within the Scientific Computing Department at STFC Daresbury Laboratory. I am a quantum chemist by training, and prior to this appointment was the leader of the department’s Computational Chemistry group. The focus of my research career has been the development of software for simulation of complex chemical systems. I have been a developer of the GAMESS-UK package[1] and has specialised in mixed Quantum Mechanics/Molecular Mechanics (QM/MM) methods, in which quantum chemistry is used in conjunction with classical modelling techniques. I led a successful European project “Quantum Simulation in Industry” (project EP25047 [2]) (which included significant developments to the ChemShell package[3], this is now one of the leading general-purpose implementations of the QM/MM method, and I have published an invited review of mutliscale modelling for biology applications [4].

[1] Guest, M. F., I. J. Bush, H. J. J. Van Dam, P. Sherwood, J. M. H. Thomas, J. H. Van Lenthe, R. W. A. Havenith, and J. Kendrick. “The GAMESS-UK Electronic Structure Package: Algorithms, Developments and Applications.” Molecular Physics 103, no. 6 (2005): 719–47.

[2] Sherwood, P., A. H. de Vries, M. F. Guest, G. Schreckenbach, C. R. A. Catlow, S. A. French, A. A. Sokol, et al. “QUASI: A General Purpose Implementation of the QM/MM Approach and Its Application to Problems in Catalysis.” Theochem-J. Mol. Struct. 632 (2003): 1–28. doi:10.1016/s0166-1280(03)00285-9.

[3] Metz, Sebastian, Johannes Kästner, Alexey A. Sokol, Thomas W. Keal, and Paul Sherwood. “ChemShell—a Modular Software Package for QM/MM Simulations.” Wiley Interdisciplinary Reviews: Computational Molecular Science 4, no. 2 (2014): 101–10. doi:10.1002/wcms.1163.

[4] Sherwood, Paul, Bernard R Brooks, and Mark SP Sansom. “Multiscale Methods for Macromolecular Simulations.” Current Opinion in Structural Biology 18, no. 5 (2008): 630–40. doi:10.1016/