Programme

Welcome Address
Prof Peter Coveney, University College London Video

Plenary Talk: Integrating Machine Learning and Multiscale Modeling in Biomedical Sciences
Prof George Karniadakis, Brown University Abstract Video
Multiscale Modelling & Patterns of Compute Improving Trust in Computational Tools
Mutliscale modelling of deformation and contraction of blood clots B-DNA and G-DNA Structure and Stability: insight from quantum chemical computations
Mark Alber (Invited), University of California Riverside Celia Fonseca Guerra (Invited), Vrije Universiteit Amsterdam
Abstract Slides Video Abstract Slides Video
A Scale Separation Approach Applied to a Mathematical Model of Solid Tumour Growth A Graph Cut approach for Hip-Joint Segmentation
Barbara de Melo Quintela, Universidade Federal de Juiz de Fora Riccardo Biondi, Alma Mater Studorum University of Bologna
Abstract Slides Video Abstract Slides Video
Modelling the Electrophysiology of the Zebrafish Heart: A Computational Study The StentValid Collection and Validation of a Multiscale Model of In-Stent Restenosis
Ludovica Cestarbolo, Politecnico di Milano Pavel Zun, University of Amsterdam
Abstract Slides Video Abstract Slides Video
A Multiscale Model of Cerebral Perfusion During Acute Ischaemic Stroke with Collaterals Population of models of the electromechanical activity in human ventricular cells
Raymond Padmos, University of Amsterdam Arsenii Dokuchaev, Russian Academy of Sciences
Abstract Slides Video Abstract Slides Video
Multiscale Modelling & Patterns of Compute From Desktop to HPC and Beyond in the clinic
A new multi-component model to simulate the single red blood cell behaviour Potential, Challenges and Future Directions of Machine Learning for the Diagnosis of COVID-19
Luca Meacci, Universidade de São Paulo Yalin Zheng (Invited), Liverpool University
Abstract Slides Video Abstract Slides Video
Lattice-Boltzmann Fibrinolysis Cost-Effectiveness Analysis of CT2S screening for osteoporosis in Dutch postmenopausal women
Remy Petkantchin, University of Geneva Jieyi Li, University of Amsterdam
Abstract Slides Video Abstract Slides Video
ACEMD4: protein-ligand complete simulations with a hybrid method of neural network potential and molecular mechanics Leverage large-scale HPC machines with QCG-PilotJob
Raimondas Galvelis, Acellera Bartosz Bosak, Poznan Supercomputing and Networking Center
Abstract Slides Video Abstract Slides Video
Mutations in DNA: A Multiscale Study Evaluation of the effectiveness of His-Purknije pacing for cardiac resynchronisation therapy in patient-specific computer models
Alya Arabi, United Arab Emirates University Arsenii Dokuchaev, Russian Academy of Sciences
Abstract Slides Video Abstract Slides Video
On the path to the Exascale and Validation, Verification and Uncertainty Quantification Imaging & Visualisation with Validation, Verification and Uncertainty Quantification
Development and performance comparison of a HemeLB GPU code for human-scale blood flow simulation Visualisation of Human-Scale Blood Flow Simulation using Intel OSPRay Studio on SuperMUC-NG
Ioannis Zacharoudiou, University College London Elisabeth Mayer, Leibniz Supercomputing Center
Abstract Slides Video Abstract Slides Video
The Value of Exascale pFIRE a parallel Framework for biomedical Image REgistration
Crispin Keable, Atos Daniele Tartarini, University of Sheffield
Abstract Slides Video Abstract Slides Video
Human-Scale Vascular Simulation with HemeLB – Progress towards the Virtual Heart Leaflet Stress Quantification of Surgical vs Transcatheter Aortic Valve Bioprostheses: An In Vitro Study
Jon McCullough, University College London Viktoria Stanova, Aix Marseille Université
Abstract Slides Video Abstract Slides Video
SimInSitu – In Silico Development and Clinical Trial Platform for Testing in situ Tissue Engineered Hear Valves Identification of biomarkers for distal perfusion following an ischaemic event
Nils Götzen, 4RealSim BV Ivan Benemerito, University of Sheffield
Abstract Slides Video Abstract Slides Video

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Plenary Talk: Automating Workflows for Creating Digital Twins of. Cardiac Electrophysiology from non-invasive Data
Prof Gernot Plank, Medical University of Graz Abstract Video
Molecular Medicine and Drug Discovery Public Awareness, Training and Education with Public Policy
Combination of Molecular Dynamics and Machine Learning for the Prediction of Molecular Properties Innovation in Medical Education: Using high performance computing to share mixed methods research projects across Medical Schools
Sereina Riniker (Invited), ETH Zürich Guillerme Hautberge, Barcelona Supercomputing Centre
Abstract Slides Video Abstract Slides Video
WebTIES: Relative Binding Free Energies based on Dual Toplogy with support for OpenMM/NAMD3 within a Web Portal San PhD Programme – New Opportunities for Research and Education in Computational Medicine
Mateusz K. Bieniek and Alex Wadę, Newcastle University and University College London Maciej Malawski, Sano Centrę for Computational Medicine
Abstract Slides Video Abstract Slides Video
Bioisosteres of Carboxylic Acid in Drug Design 3D Airflow Simulations to Mitigate the Environmental Transmission Risk
Alya Arabi, United Arab Emirates University Emmanuel Vanoli, Dassault Systemes
Abstract Slides Video Abstract Slides Video
Large scale systematic relative binding free energy study of ligand-protein interactions; a first application of the TIES toolkit Creating a community of practice in computational biomedicine: optimising training delivery to maximise user engagement
Agastya P. Bhati, University College London Andrea Townsend-Nicholson, University College London
Abstract Slides Video Abstract Slides Video
Evaluation and Characterization of Potential SMYD3 Inhibitors Joint project-based training of medical, biology and engineering students on data science and computational models in biomedicine
Shunzhou Wan, University College London Oscar Camara, Universidad Pompeu Fabra
Abstract Slides Video Abstract Slides Video
Molecular Medicine and Drug Discovery Building the Virtual Human
A long-timescale ensemble study of SARS-Cov2 protein-ligand interaction Building the Virtual Human: From where we are now to where we aspire to be
Art Hoti, University College London Peter Coveney (Invited), University College London
Abstract Slides Video Abstract Slides Video
Consensus Scoring for Challenging GPCR Virtual Ligand Screening A Detailed description of the Local Cerebrovasculature Matters: Insights from Computational Simulation of Thrombectomy
Anna Koriazhkina, Moscow Institute of Physics and Technology (National Research University) Sara Bridio, Politecnico di Milano
Abstract Slides Video Abstract Slides Video
Thermodynamic and Structural Insights into Inhibitors of SARS-CoV-2 Main Protease from repurposing Drug Libraries Computational Modeling of Ischemia, Myocardial Infarction and Hypokalemia in a Human Heart Model Demonstrate High Fidelity between Clinical Data and Simulation
Shunzhou Wan, University College London/td>

Jazmin Aguad-Sierra, Barcelona Supercomputing Centre
Abstract Slides Video Abstract Slides Video
Taking inspiration from nature: computational transition state analogue design Enabling organized computer simulations with patient cohort data
Will Gerrard, Kuano Marek Kasztelnik, ACC Cyfronet AGH
Abstract Slides Video Abstract Slides Video
The Role of Quantum Computing in Biomedicine PerMedCoE: Modelling and simulation for the interpretation of single-cell data
Beyond Classical Computing The potential of multi-comics for clinical variable modelling in cancer
Sergio Boixo, Google Quantum Supremacy Altuna Akalin, Max delbruck Center
Abstract Slides Video Abstract Slides Video
Quantum Simulation for Chemistry Drug Repurposing Pipeline Using Overparametrized Representation Learning and Causality
Nathan Wiebe, University of Toronto Louis Cammarata, Harvard University
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Hardware Roadmap and Applications of Quantum Computing at IBM Forecasting Cellular States; from Descriptive to Predictive Biology via Single-cell Multiomics
JAntonio Mezzacapo, IBM Genevieve Stein-O’Brien, Johns Hopkins School of Medicine
Abstract Slides Video Abstract Slides Video
Fault-tolerant quantum computing with photonics Modelling cell-cell Communications from Biological Knowledge and Singe-cell Data
Sam Pallister, PsiQuantum Julio Sáez-Rodriguez, Heidelberg University
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Panel Discussion Technical and biological variability in Single-cell and Spatial Genomics
Elizabetta Mereu, Josep Carreras Research Institute
Video Abstract Slides Video
Systems biology and the Metabolic Heterogeneity in Cancer
Osbaldo Resendis, UNAM, INMEGEN
Abstract Slides Video
PerMedCoE Project Overview
Allfonso Valencia, Barcelona Supercomputing Centre
Abstract Slides Video

Plenary Talk: Computational Medicine in Congenital and Pediatric Cardiology
Prof Lucille Houyel, Hôpital Necker-Enfants Malades Abstract Video
Organ Modelling Accelerating the Adoption of in silico Trials
Powering Digital Health: The Strategic Role of Organ Level Modelling Models Vs Experiments: a Theoretical Framing as a Foundation for Good Simulation Practices
Mark Palmer (Invited), Medtronic Marco Viceconti, Alma Mater Studiorum – University of Bologna
Abstract Slides Video Abstract Slides Video
A Fluid-Structure Interaction study to Model the Thoracic Endovascular Aortic Repair Procedure Certification and Qualification of in silico> Trials Solutions
Anna Ramella, Politecnico di Milano Francesco Pappalardo, University of Catania
Abstract Slides Video Abstract Slides Video
Novel Application Motivated Advanced Boudary Conditions for Cellular Blood Flow Simulations Synthetic Cohorts for Osteoporosis Drug Phase III Clinical Trials: Cohort Generation from Anatomic Statistical Atlas
Christian Spieker, University of Amsterdam Antonino Amedeo La Mattina, Alma Mateer Studiorum – University of Bologna
Abstract Slides Video Abstract Slides Video
Sensitivity Analysis to Haemodynamic Boundary Conditions in Human Coronary Arteries in silico Trials of Multiple Sclerosis Treatments
Paula Dominguez Gomez, University Pompeu Fabra Giulia Russo, University of Catania
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Investigation of Flow Patterns in a 2D Thrombus Based on Porosity Data Toward Creating a Virtual Patient Population for Virtual Imagining Trials
Yue Hao, University of Amsterdam Wayne Fu, Duke University
Abstract Slides Video Abstract Slides Video
Organ Modelling Accelerating the Adoption of in silico Trials
In silico Fluid-structure Interaction Analysis of the Effect of Eccentricity on the Performance of Bioprosthetic Aortic Valve Replacements Innovation Adoption: the Role of a Community of Practice
David Oks, Barcelona Supercomputing Centre Roberta De Mechele, Alma Mater Studiorum – University of Bologna
Abstract Slides Video Abstract Slides Video
A Physiologically Valid 3D-0D Closed-loop Model of the Heart and Circulation Literacy, Education, Re-training on in silico Trials
Christoph Augustin, Medical University of Graz Jos Vander Sloten, KU Leuven
Abstract Slides Video Abstract Slides Video
Predicting Outcomes of Cardiac Resynchronisation Therapy Based on Clinical Biomarkers and Personalised Ventricular Models Incorporating Data from Mechanical and Flow Measurements into Simulations to quantify Aneurysm Flow Diversion Treatment: A Pilot Study
Anastasia Bazhutina, Ural Federal University Benjamin Csipaa, Budapest University of Technology and Economics
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Anomalous Platelets Transport in a Shear Flow of Blood In silico Medicine: Bringing the Community Together and the Field Forward
Bastien Chopard, University of Geneva Liesbet Geris, KU Leuven
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Plenary Talk: Simultaneous Cross-evaluation of Heterogeneous E. coli Datasets via Mechanistic Simulation
Prof Markus Covert, Stanford University Abstract Video