This online talk will be given by Mark Mackey from Cresset at 2pm UK time on Wednesday 23 October 2024.

Registration is free but required - click here to register.

Title: Adventures in electrostatics – 20 years at Cresset

Abstract: In this talk I will present a history of science at Cresset, from our beginnings as ligand-based drug discovery specialists to our current position as a major vendor of computational chemistry software. Along the way I’ll touch on molecular electrostatics and why it’s critically important, the difficulty of running virtual screening experiments correctly (and the greater difficulty of benchmarking them), the use of water analysis methods for setting up simulations, the difficulties in defining exactly what a bioisostere is, and some of our learnings and results in organising, running and analysing free energy calculations.