Session 1 (Tuesday May 6th)

Poster Number	Name	Last Name	Poster Title
1	Alyssa	Travitz	Open Free Energy: An Ecosystem for Open Source Alchemy
2	Ana	Caldaruse	Efficient binding affinity predictions for fragment-based compounds using a separated topologies approach
3	Jasmin	Güven	Protocols for free energy predictions for beta-lactamases: insights from cross-class inhibitors
4	Audrius	Kalpokas	Comparison of Scaffold Hopping Transformation Approaches for Relative Binding Free Energy Predictions
5	James	Baggs Eastwood	Open Force Field and Open Free Energy: Two projects, one heart
6	Sukrit	Singh	Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding
7	Lindsey	Whitmore	Force switching and potential shifting lead to errors in free energies of alchemical transformations
8	Simon	Webb	Fast, accurate prediction of protein-ligand binding free energies by mining minima: the VM2 software package
9	Sudarshan	Behera	Enhancing Convergence of Non-equilibrium Alchemy with Multistate Approach
10	Sheenam	Khuttan	From Cofolding to FEP: Unveiling the Path to Absolute Antibody Affinities
11	Monica	Barron	Evaluating Mutational Effects on Protein-Protein Interactions with Lambda-Dynamics
13	Wei	Chen	Development of an all-atom explicit-solvent constant pH molecular dynamics method and its application to pH-dependent binding
14	Edward	Mendez-Otalvaro	Tuning the affinity of potential activators for a K2P channel
15	Haoming	Su	Bayesian framework integrating machine learning and alchemical methods for free energy calculations
16	Anastasia	Saar	Boiling Point Calculation of Organic Liquids through Molecular Simulation
17	Murphy	Angelo	Predicting modified RNA binding to RNA-binding proteins with λ-dynamics
18	Alzbeta	Kubincova	How well does docking predict alternative binding modes?
19	Joe	Greener	Learning complete force fields with continuous atom typing
20	João	Morado	Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations.
21	Kun	Yue	A hybrid coarse-grained force fields for proteins
22	Agnes	Huang	Benchmarking a cost-efficient RBFE protocol for membrane-associated proteins
23	Maria	Castellanos	Assessing broad-spectrum antiviral activity within the coronavirus family using a structure-based computational pipeline
24	Justina	Ratkeviciute	Improving Alchemical Binding Free Energy Calculations Using Fully Adaptive Simulated Tempering (FAST)
25	Jay	Ponder	Binding Free Energy of RNA G-Quadruplex with Monovalent and Divalent Ions
26	Roy	Nassar	Calculating Reorganization Energies of Sidechains in Binding Sites
27	Han	Tang	Space-Time DDPM: Learning to Denoise Across Space and Time for dynamic prediction
28	Elisa	Donati	QuantumBind-RBFE: Accurate Binding Affinity Prediction for Streamlined Drug Discovery
29	Abhishek	Kognole	Grid-Based Free Energy Landscapes for Structure-Based Drug Design Using SILCS
30	Lily	Wang	Updates to force field design & development at Open Force Field

Poster Session 2 (Wednesday May 7th)

Poster Number	Name	Last Name	Poster Title
1	Zachary	Smith	Towards automated physics-based absolute drug residence time predictions
3	Irfan	Alibay	Large-scale collaborative assessment of binding free energy calculations for drug discovery using OpenFE
4	Devany	West	Model evaluation and comparison for the prediction of ADMET properties
5	Dina	Sharon	Ringing in the Rain: Analysis of a Water Polygon Framework for Aqueous Structure
6	Amirmasoud	Samadi	Advancing λ Dynamics to Address Challenges in Antibody Binding Affinity Prediction
8	Iván	Pulido	Free Energy Predictions for Single-Point Mutations in the Open Free Energy Ecosystem
9	Christopher	Bayly	Getting that ligand starting pose correct: Rescuing Good Poses from Docking for Virtual Screening.
10	Mark	Polk	High-throughput fluorescence-based assay for kinase inhibitor binding enables experimental evaluation of computational models
11	Matthew	Speranza	Orthogonal Space Sampling for Multi-site λ Dynamics
12	Anna Katharina	Picha	Condensed phase properties and transferable neural network potentials
13	Joshua	Horton	Evaluating bespoke torsion parameters derived from machine learning interatomic potentials for the prediction of protein-ligand binding free energies
14	Daniella	Hares	Enhancing Small Molecule Binding through Computational Analysis of Water Networks
15	Matthew	Burman	SOMD2: a modular and extensible open-source engine for GPU-accelerated free energy calculation
16	Ariana	Clerkin	Building an Open Protein-Ligand Structure and Affinity Benchmark Set: A Resource to Assess Force Field and Binding Free Energy Methods
17	Carter	Wilson	Improving pKa predictions with reparameterized force fields and free energy calculations
18	Meghan	Osato	An automated workflow for diagnosing sampling issues caused by slow rotations in binding free energy calculations
19	Willem	Jespers	Q-FEP: high throughput free energy calculations using Q
20	Chris	Neale	Balancing Accuracy and Throughput in Lead Optimization
21	Mary	Pitman	Expanding the Boundaries of Free Energy Predictions with AI-Enhanced Nonequilibrium Chimeric Switching
22	Abrun	Nereim	Force Matching of Parameters for the Description of Reactive Processes via the Multisurface Adiabatic Reactive Molecular Dynamics
23	Hsu-Chun	Tsai	Binding affinity prediction of peptide binders using PepFEP and PepACES
24	Sara	Tkaczyk	Alchemical Free Energy Calculations with Neural Network Potentials
25	Varbina	Ivanova	Assessing the Robustness of Hydrogen Bonds in the 14-3-3σ–SSBP4-FC-A Ternary Complex Using Steered MD Simulations and the Jarzynski Equation
26	Guilherme	Menegon Arantes	Design of Next-Generation Agrochemicals Targeting Respiratory Complexes
27	Amogh	Sood	It Takes Two to Tango: A software-suite of Custom Dual Topology Methods for Binding Free Energy Predictions
28	Lev	Tsidilkovski	Fast Hybrid All Atom MD - Neural Network Potentials with increased Accuracy
29	Alexander	Payne	How many crystal structures does it take to trust your docking results?
30	David	Dotson	Leveraging “planetary scale” compute on Folding@Home for alchemical binding free energy calculations with alchemiscale and OpenFE
7	Alyssa	Travitz	Open Free Energy: An Ecosystem for Open Source Alchemy