Virtual 2022

Description

The 2022 Virtual Workshop on Free Energy Methods in Drug Design, hosted by the Alchemistry organization, focused on the application of free energy methods in the field of drug discovery. The workshop took place over the couse of two days, September 21-22nd, 2022. The workshop brought together experts in computational chemistry, molecular dynamics, and drug design to discuss cutting-edge techniques for predicting and optimizing the binding affinity of drug candidates to their targets.

Organization Committee

Schedule

September 21st, 2022 (Day 1)

Time (EST)	Speaker	Title
10:45	INTRODUCTION
11:00	Jenke Scheen	Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations
11:20	Mary Pitman	Optimal is not enough, beyond free energy perturbation designs
11:40	Michael Gillhofer	Enhancing the results of relative binding free energy calculations by making use of clustering of ligand series and optimization of perturbation networks
12:00	POSTER SESSION (A)
12:50	Narjes Ansari	The role of water in the static and dynamic properties of ligand-protein binding
1:10	Jaehoon Yang	A new approach to the multiple potential problem in statistical mechanics
1:30	Xinqiang Ding	DeepBAR: A Fast and Exact Method for Binding Free Energy Computation
1:50	BREAK
2:10	Richard Gowers	OpenFE: Towards Reproducible Open-Source Alchemical Free Energy Calculations
2:30	Ivy Zhang	Exploration of sampling challenges in estimating the relative binding free energies of protein mutations in protein-protein interactions

September 22nd, 2022 (Day 2)

Time (EST)	Speaker	Title
10:55	INTRODUCTION
11:00	Linfeng Zhang	AI Engineering of FEP, by FEP and for FEP
11:20	Emilia P. Barros	Accounting for solvation correlation effects in the computational prediction of water energetics
11:40	BREAK
12:00	Ollie Melling	Enhanced grand canonical sampling of occluded water sites using nonequilibrium candidate Monte Carlo
12:20	Will Poole	Expansion of Grand Canonical Monte Carlo to Sample the Binding of Small Molecules
12:40	POSTER SESSION (B)
1:20	Ana Rojas	Predictions of aqueous crystalline solubility using a free energy perturbation approach
1:50	Anastasia Saar	Absolute Free Energy Calculations for Ranking Binding Affinities of SARS-CoV-2 Main Protease Inhibitors
2:10	Alexander Williams	Exploration of sampling challenges in estimating the relative binding free energies of protein mutations in protein-protein interactions

Online Poster Session

September 21st, 2022 (Day 1; Session A)

Presenter	Title
Sondos Musleh	Absolute Binding Free Energy Calculations of Monosaccharide and Oligosaccharide Ligands of Concanavalin A
J. Jasmin Güven	Putting potential inhibitors for beta-lactamases under the alchemical microscope
Anna Cavalleri	Reparameterising Ligand Force Field Paremeters for application in Relative Binding Free Energies
Matheus Ferraz	Artificial neural network to predict the free energy of binding for protein-protein complexes from Rosetta calculated parameters
Adele Hardie	Deconstructing Allostery: Computational Assessment of the Binding Determinants of Allosteric PTP1B Modulators
Mateusz Bieniek	FEgrow: An Open-source molecular builder and free energy preparation workflow

September 22nd, 2022 (Day 2; Session B)

Presenter	Title
Sondos Musleh	Absolute Binding Free Energy Calculations of Monosaccharide and Oligosaccharide Ligands of Concanavalin A.
J. Jasmin Güven	Putting potential inhibitors for beta-lactamases under the alchemical microscope
Anna Cavalleri	Reparameterising Ligand Force Field Paremeters for application in Relative Binding Free Energies
Matheus Ferraz	Artificial neural network to predict the free energy of binding for protein-protein complexes from Rosetta calculated parameters
Adele Hardie	Deconstructing Allostery: Computational Assessment of the Binding Determinants of Allosteric PTP1B Modulators
Mateusz Bieniek	FEgrow: An Open-source molecular builder and free energy preparation workflow