Please bring your poster in A0 portrait format. Poster boards and pins will be provided at the venue. No. Presenter Affiliation Title 1 Maximilian Kuhn Cresset and University of Edinburgh Developing a Robust Method for Automated Assessment of Binding Affinity via Free Energy Perturbation 2 Martin Werner Max Planck Institute for Biophysical Chemistry Analysis of Thermodynamic Coupling via Alchemical Free Energy Calculations 3 Gloria Angelica Sandoval-Pérez University of los Andes Unveiling the molecular mechanism underlying a bleeding disorder by using free energy calculations 4 Tim Hempel Free University of Berlin Calcium sensor proteins: Can we model ion binding free energies as a function of metastable Markov states? 5 Yaozong Li University of Zurich Repulsive soft-core potentials for efficient alchemical free energy calculations 6 Joe Bluck University of Oxford Towards using absolute binding free energy calculations in the early stages of ligand development 7 Elena Lilkova Institute of Information and Communication Technologies Mutation Free Energies of Human Interferon-Gamma Analogues 8 Johannes Dietschreit LMU Munich Insights into Chemistry through the Computation of Free Energy Hot-Spots 9 Joan Francesc Gilabert Barcelona Supercomputing Center Estimation of absolute and relative binding free energies with PELE 10 Nicolas Künzel University of Saarland How Phosphorylation Affects the Binding of C-terminal Peptides to PDZ Domains 11 Gabor Nagy Max Planck Institute for Biophysical Chemistry 14-3-3 Protein Peptide-binding Pathways from Distance Field Replica Exchange 12 Christian Wennberg ERCO Pharma AB Skin permeability modeling using the Martini force field 13 Cecilia Chavez Garcia The University of Western Ontario Funnel metadynamics on the Kelch domain of Keap1 14 Vinaya Kumar Golla Jacobs University Bremen Estimation of free energy surfaces for substrate translocation – Metadynamics versus umbrella sampling 15 Ksenia Korshunova Jülich Research Centre Combining Force Field-based Hybrid Schemes for Grand-canonical Simulations of Low-resolution Models of GPCRs 16 Israel Cabeza de Vaca Lopez Yale University A free energy convergence study for proteins and molecules in solutions through Monte Carlo methods 17 Charles Robert CNRS Identifying determinants of RNA affinity and specificity in nuclear proteins regulating organelle gene expression 18 Ruo-Xu Gu Max Planck Institute for Biophysical Chemistry Lipid-Protein Interactions in Potassium Channel Permeation and Gating 19 Lucia Fusani GSK and University of Strathclyde A metadynamics protocol to predict the correct ligand binding pose 20 Simon Boothroyd MSKCC An automated, efficient, and scalable framework for the benchmarking of molecular force fields, and estimation of physical properties from molecular simulation 21 Daniel Kuhn Merck The Open Force Field Consortium - Open Force Fields in Industrial Pharmaceutical R&D 22 Dimitrios Stamatis University of Athens Alchemical Free Energy Calculations of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM 23 Paul Czodrowski TU Dortmund University Future plans for the Statistical Assessment of the Modeling of Proteins and Ligands project 24 Ravi Tripathi Ruhr University Bochum Exploring the complex free-energy landscape of hGBP1 GTPase and its mutants utilizing ab initio QM/MM metadynamics simulations 25 Jan Walther Perthold BOKU Vienna Automated Free Energy Calculation for Drug Design: Accelerated Enveloping Distribution Sampling 26 Martin Reinhardt Max Planck Institute for Biophysical Chemistry Determining Free Energy Differences Through Variational Morphing 27 Ying-Chih Chiang University of Southampton Relaxation-Augmented Free Energy Perturbation 28 Mazen Ahmad Max Planck Institute for Informatics Relative Principal Components Analysis 29 Magnus Lundborg ERCO Pharma Calculating permeability through skin 30 Zhiyi Wu Univeristy of Oxford Proton-control of transitions in an amino-acid transporter 31 Christoph Öhlknecht BOKU Vienna Net Charge Changes in the Calculation of Protein-Ligand Binding Free Energies via Classical Atomistic MD Simulation 32 Jigneshkumar Dahyabhai Prajapati Jacobs University Bremen Minimum free energy pathways of ciprofloxacin and enrofloxacin across a bacterial pore 33 Ennys Gheyouche University of Nantes Exploration Of The Activation Mechanism Of Small GTPase RhoA 34 Clemens Rauer Max Planck Institute for Polymer Research Machine Learning of Hydration Free Energies 35 Bernadette Mohr Max Planck Institute for Polymer Research Optimization of drug-membrane selectivity from free-energy calculations 36 Alexander Kötter University of Münster Standard binding free energies of SIM SUMO complexes 37 Narendra Kumar Ruhr University Bochum Molecular Dynamics Study of Pressure-induced Effects on the Self-cleavage Catalysis Reaction of Hairpin Ribozyme 38 Steffen Wolf University of Freiburg Dissipation-corrected targeted molecular dynamics for the calculation of free energies and friction factors from non-equilibrium simulations of protein-ligand unbinding 39 Pierre Matricon Uppsala University Structure-Based Ligand Design by Targeting an Ordered Water: Interact, Displace, or Replace? 40 Martin Carballo-Pacheco University of Edinburgh Building fitness landscapes for antimicrobial resistance from free energy calculations 41 Efpraxia Tzortzini and Margarita Stampelou University of Athens Development of binding free energy computational models for GPCRs using the MM-PBSA method 42 Angelo Spinello SISSA Exploiting Enhanced Sampling Methods to Design Novel Allosteric Inhibitors of the Aromatase Enzyme 43 Tanadet Pipatpolkai University of Oxford PIP2 Modulation of KATP Channel and Disease 44 David F. Hahn ETH Zurich Multiple-replica λ-dynamics for the Calculation of Alchemical Free-Energies: The Conveyor Belt Thermodynamic Integration (CBTI) scheme 45 Emmi Pohjolainen University of Jyväskylä Exploring Strategies for Labeling Viruses with Gold Nanoclusters through Non-equilibrium Molecular Dynamics Simulations 46 Willem Jespers Uppsala University Ligand and Sidechain Mutations by FEP Simulations: Two Sides of The Same Coin Dimitris Ntekoumes Biomedical Research Foundation of the Academy of Athens Free Energy Calculations as a Tool for Lead Optimization in Drug Discovery