Posters

Posters

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Poster Session 1

Poster Number Name Affiliation Title
1 Albert Ortega Bartolomé Institut de Química avançada de Catalunya (CSIC) NEMAT: An Automated Non-Equilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins
2 Alexandre Blanco-González MRC - Laboratory of Molecular Biology Training a force field for proteins and small molecules from scratch
3 Alyssa Travitz Open Free Energy, OMSF Open Free Energy: An Ecosystem for Open Source Alchemy
4 Anna Katharina Picha University of Vienna Dual-coordinate Alchemical Transformations Using Machine-Learned Interatomic Potentials
5 Audrius Kalpokas University of Edinburgh Modelling Macrocyclic Peptide PCSK9 Inhibitors with Alchemical Free Energy Calculations
6 Benjamin Kaminow Memorial Sloan Kettering Cancer Center Exploring the relevance of structure-based machine learning in binding affinity predictions
7 Blanca DĂ­az Canals Universitat de Barcelona Molecular glues in drug design: enhancing protein-protein interaction stability for innovative cancer therapies
8 Charlie Holdship University of Southampton Computational Alanine Scanning of Conotoxin Peptides as a Route to Antitoxin Design
9 Chenggong Hui Max Planck Institute for Multidisciplinary Sciences Enhancing Relative Binding Free Energy Calculation with Grand Canonical Monte Carlo, Water Swap Monte Carlo, and Replica Exchange Solute Tempering
10 David De Sancho University of the Basque Country Decoding the Rules of Phase Separation through alchemical transformations on model peptides
11 David Dotson Datryllic LLC Efficient and fully automated large scale execution of alchemical campaigns with alchemiscale
12 David Sjöberg Uppsala University An Explainable and Uncertainty-Aware Bayesian Graph Neural Network for Predicting the effect of Protein mutations
13 Dominic Rufa SandboxAQ Nonequilibrium Chimeric Switching (NEX) for parallelizable Relative Binding Free Energy Calculations
14 Emily Landwehr Indiana University School of Medicine Exploration of alternative λ-networks in LaDyBUGS (λ-Dynamics with Bias Updated Gibbs Sampling) to optimize sampling efficiency
15 Enrico Ruijsenaars ETH ZĂĽrich Scalable Multistate Free Energy Calculations with automated Network Design
16 Fazil Safarov Zuse Institute Berlin Targeting Undruggable Proteins Using ISOKANN framework
17 Finlay Clark Newcastle University Fast training of Open Force Field valence parameters for free energy calculations
18 Gaetano Calabro OpenEye Cadence Molecular Sciences Fast Free Energy Prediction with FE-NES
19 Haolin Du University of Edinburgh Scaling Absolute Binding Free Energy Calculations for Virtual Screening
20 Hiroyuki Ogawa Shionogi & Co., Ltd In silico-driven protocol for hit-to-lead optimization: a case study on PDE9A inhibitors
21 Hyesu Jang OpenEye, Cadence Molecular Sciences Rational iterative structure-based drug design in Orion
22 Irfan Alibay Open Free Energy, The Open Molecular Software Foundation Exploring the sensitivity of relative binding free energy calculations to force field choices
23 Hannah Baumann Open Free Energy (OMSF) Exploring the sensitivity of alchemical methods to force field
24 Justina Ratkeviciute University of Southampton Improving Alchemical Binding Free Energy Calculations Using Fully Adaptive Simulated Tempering (FAST)
25 Lucas Mateos Computational Biochemistry Unit (CINN/CSIC) Structural characterization of cannabidiol and cannabigerol orthosteric and allosteric binding to the adenosine A3 receptor
26 Marc Schuh BOKU Vienna Scaling of non-bonded inter-molecular interactions improves convergence in the geometric route for protein-protein binding free energy calculations
27 Marco Klähn AstraZeneca Generative Active Learning for Molecular Design: Integrating Compound Synthesizability Prediction with Binding Affinity Optimization
28 Maria Cecilia Barrera IMEC Relative Binding Free Energy pipeline for G Protein Coupled Receptors
29 Mert Sagiroglugil University of Barcelona From Unbiased MD to Selectivity: Neural-Network Metastable State Discovery and MSM Kinetics for Bioorthogonal Analogs
30 Monica Barron Indiana University School of Medicine Comparing co-alchemical ion and analytic correction charge-changing perturbation strategies for modeling protein mutations in λ-dynamics
31 Nadine Grundschober BOKU University Site-directed mutagenesis applying A-EDS
32 Niu Huang National Institute of Biological Sciences, Beijing -
33 Oscar Diaz Sanzo Nanomaterials and Nanotechnology Research Center (CINN-CSIC) Rational design of novel pyrimidinone derivatives as dual A2A/A2B adenosine receptor antagonists
34 Parveen Gartan Department of Chemistry, University of Bergen Multisite λ Dynamics in Academic Drug Design Projects
35 Lindsey Whitmore University of Colorado Boulder Scalable, accurate, and adaptive free energy calculations for molecular design
36 Aleix Quintana Universitat Autònoma de Barcelona Non-equilibrium alchemical thermodynamic integration to calculate accurate free energy differences in biomolecular systems

Poster Session 2

Poster Number Name Affiliation Title
37 Donald van Pinxteren Groningen University Stabilizing Large Alchemical Perturbations in Relative Binding Free Energy Calculations
38 Shen Guo Groningen University QGPU: A GPU-Accelerated Molecular Dynamics Engine
39 David Alencar Araripe Groningen University Fast GPCR Ligand RBFE in All-Atom Lipid Bilayers
40 Remco L van den Broek Leiden University TACTICS: Bayesian Active Learning for Compound Prioritization in Ultra-Large Combinatorial Libraries Toward Free Energy Calculations
41 Mark Fonteyne Leiden University Validating peptide-probe unbinding with contact parallel cascade selection molecular dynamics (cPaCS-MD) for fluorescent-guided surgery
42 Wessel Porschen Leiden University An integrated residue and ligand free energy perturbation protocol for membrane proteins
43 Cheil Jespers Leiden University QmapFEP - A flexible infrastructure for high-throughput FEP calculations with spheric boundary conditions
44 Qinghua Liao University of Barcelona Applications for Alchemical Free Energy Calculations of Solvation, Binding and pKa in Complex Biomolecular Systems
45 Sara Tkaczyk University of Vienna Alchemical free energy calculations with neural network potentials
46 Sarah Stieglitz Indiana University School of Medicine Optimizing and Applying LaDyBUGS for Accurate Modeling of Protein-Peptide Binding Free Energies
47 Shu-Yu Chen University of Basel Smoother Alchemical Transformation via Enveloping Distribution Sampling for Free-Energy Estimation
48 Simon Webb VeraChem LLC Fast, accurate prediction of protein-ligand binding free energies by mining minima: the VM2 software package
49 Yutong Zhao NVIDIA Accelerating Molecular Dynamics
50 Zhao Chen National Institute of Biological Sciences, Beijing Exploring the Energetic Contributions of Halogen Atoms to Protein-Ligand Interactions
51 Pavel Buslaev Astex Pharmaceuticals Free Energy Calculations in Fragment-Based Drug Discovery: Learnings from Internal Validation Studies
52 Varbina Ivanova University of Barcelona TOWARDS ACCURATE BINDING MODE PREDICTION FOR FREE-ENERGY CALCULATIONS: DEVELOPMENT OF THE MULTIPLE-COPIES ASSOCIATION STUDIES (MAS)
53 Nithishwer Mouroug Anand University of Southampton Optimizing ABFE Workflows for applications to membrane proteins GPCRs
54 Aitor Valdivia Universitat de Barcelona (UB) Mining Druggable Sites in Influenza A Hemagglutinin: Binding of the Pinanamine-Based Inhibitor M090
55 Anna M. Herz Boehringer Ingelheim Optimising Potency Predictions: When and How FEP Data Improves Machine Learning Models
56 Katerina Barmpidi University of Barcelona Decoding Isoform Selectivity in AMPK via Free Energy Calculations
57 Leon Persch Johannes Gutenberg-University Mainz Folding Free Energy Perturbation Reveals a Critical Role of the PGLE Motif in Vreteno ZNF Stability
58 Ivan Manoza QMUL Computational assay of hERG ion permeation, small-molecule modulation, and binding free energies
59 Ravy Leon Foun Lin AUDENSIEL & Université Paris Cité N-Glycosylation Dynamics and Conformational Free Energy Landscapes in Full-Length IgG2 & IgG4 Monoclonal Antibodies: An All-Atom Molecular Dynamics Investigation
60 Lorenzo Tulli University of Bristol Cancer-associated mutations reconfigure dynamical responses in EGFR kinase
61 Jasmin GĂĽven University of Bristol Towards improved binding affinity calculations for metalloproteins with meze
62 Yuanqing Wang New York University / University of Toronto Estimator, the sampler, and the force field: These three are one
63 Matthew Burman The Institute of Cancer Research FEP protocols for real world potency optimisation
64 Aakash Davasam Weill Cornell / Rockefeller University / Memorial Sloan Kettering Cancer Center Does the membrane matter? Assessing the explicit membrane protocol in OpenFE
65 Icaro A. Simon University of Copenhagen Fast Screens or Rigorous Ranking? AI Cofolding Models versus Free Energy Perturbation for GLP-1 Variant Binding to GLP1R
66 Carter Wilson Max Planck Institute for Multidisciplinary Sciences Computational alchemy for studying protein covalent modifications
67 Alex Payne Memorial Sloan Kettering Cancer Center How many crystal structures do you need to trust your docking results?
68 BinQing Wei Genentech An AI Agent for Streamlining Binding Free Energy Calculations
69 Ernestas Urniežius Vilnius University From Binding Thermodynamics to Free Energy Prediction: Molecular Recognition in Carbonic Anhydrase–Sulfonamide Model Systems
70 Iván Pulido Memorial Sloan Kettering Cancer Center Nonequilibrium Alchemical Free Energy Calculations for Protein Mutations Using OpenFE: Application to ABL1 Binding Systems
71 Sukrit Singh Memorial Sloan Kettering Cancer Center More protein-ligand data are needed for AlphaFold-like models to enable drug discovery
72 Tatjana Braun Schrodinger Accurate in silico prediction of pH-dependent antibody binding affinities using robust physics-based methods