Day 1: Monday, 27 May

09:00 − 09:15	Bert L. de Groot	Opening remarks
Session 1	Chair: Matteo Aldeghi
09:15 − 09:45	John D. Chodera	Adaptive Free Energy Calculations and Free-Energy Guided Design
09:45 − 10:15	Antonia Mey	Reproducible Free Energy Workflows with BioSimSpace
10:15 − 10:35	Niels Hansen	Probing Different Aspects of Stability for the Pin1-WW Domain
10:35 − 11:00	Coffee Break
11:00 − 11:30	Herman van Vlijmen	Prediction of Activity Cliffs Using FEP+ and Gromacs FEP
11:30 − 12:00	Peter V. Coveney	Performance of Alchemical Relative Free Energy Calculations With and Without Replica-Exchange
12:00 − 12:20	Willem Jespers	QligFEP: An Automated Workflow for Small Molecule Free Energy Calculations in Q
12:20 − 14:00	Posters/Lunch
Session 2	Chair: John D. Chodera
14:00 − 14:30	Clara Christ	From Seven Million to Four - Identifying Novel Covalent Binders for KRASG12C
14:30 − 15:00	Philip W. Fowler	Predicting Antimicrobial Resistance: The Role of Computational Modelling in Translating Genetics into Clinical Microbiology
15:00 − 15:20	Vytautas Gapsys	Large Scale pmx/Gromacs Based Non-Equilibrium Free Energy Calculations
15:20 − 15:50	Coffee Break
15:50 − 16:20	David L. Mobley	Improving the Accuracy of Binding Free Energy Calculations via Enhanced Binding Mode Sampling and Better Force Fields
16:20 − 16:40	Christina Schindler	Free Energy Calculations in Active Drug Discovery Projects: Use Cases and Challenges
16:40 − 17:25	William L. Jorgensen	FEP for Drug Design Including Computation of Absolute Free Energies of Binding
17:25 − 18:30	Discussion

Day 2: Tuesday, 28 May

Session 3	Chair: Vytautas Gapsys
09:00 − 09:30	Chris Oostenbrink	Applications and Advances in the One-Step Perturbation Approach
09:30 − 10:00	Daniel Seeliger	Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State-Models
10:00 − 10:20	Zoe Cournia	Using Free Energy Perturbation Calculations to Predict Relative Binding Affinities in Drug Design
10:20 − 10:50	Coffee Break
10:50 − 11:20	Jonathan W. Essex	The Role of Water in Mediating Biomolecular Binding: From Water Locations to Their Impact on Binding Affinity
11:20 − 11:50	Thomas Steinbrecher	In Silico Lead Optimization via Rapid Exploration of Synthetically Tractable Chemical Space with Combined Free Energy and Machine Learning Approaches
11:50 − 12:10	Andrea Rizzi	The SAMPL6 SAMPLing Challenge: Assessing the Reliability and Efficiency of Binding Free Energy Calculations
12:10 − 13:40	Posters/Lunch
Session 4	Chair: Bert L. de Groot
13:40 − 14:10	Philip C. Biggin	ABFE, Water and Chemists: A Useful Combination?
14:10 − 14:40	Zara Sands	Free Energy Perturbation Calculations: Going Beyond SAR Analysis?
14:40 − 15:00	Gregory A. Ross	Enhancing Relative Protein-Ligand Binding Free Energy Calculations With Grand Canonical Monte Carlo Simulations of Water Molecules
15:00 − 15:30	Coffee Break
15:30 − 16:00	Albert Pan	Using Long-Timescale Molecular Dynamics Simulations to Benchmark Enhanced Sampling Methods
16:00 − 16:20	Philip Kim	Integrated Design of Novel Biologics
16:20 − 16:50	Gerhard König	Free Energy Calculation Using a Reference State: Replica-Exchange Enveloping Distribution Sampling (RE-EDS)
16:50 − 17:00	Bert L. de Groot	Closing remarks