Structure-Based Drug Design Conference 2025
Date & Time - October 1st-3rd, 2025
Location - Sestri Levante, Italy
Schrödinger is excited to be participating in the Structure-Based Drug Design Conference 2025 taking place on October 1st – 3rd in Sestri Levante, Italy. Join us for a presentation by Ilaria Salutari, Senior Scientist at Schrödinger, titled “Investigation of solvation effects in long MD and FEP simulations.”
OCT 1 | 12:30 – 13:00 Investigation of solvation effects in long MD and FEP simulations
Speaker:
Ilaria Salutari, Senior Scientist, Schrödinger
Abstract:
Water has a crucial role in ligand binding to protein targets and thus needs accurate modelling for structure-based design challenges to be successful. Experimental methods might contain errors in the placement of water molecules or might not contain the information at all. We have started a benchmark study to analyse how the simulation protocols available, including WaterMap and GCMC, can improve the solvation of challenging targets. These targets are protein structures known to have water molecules buried in the binding pocket that impact ligand binding. The study involves running long MD simulations with different protocols to compare the stability of the bound ligand and the behaviour of water in the binding pocket. In this presentation we share an insight into a few selected targets, showing the precise behaviour of water molecules and the impact this might have in modelling tasks, including MD simulations and FEP predictions.