BEGIN:VCALENDAR VERSION:2.0 PRODID:-//CERN//INDICO//EN BEGIN:VEVENT SUMMARY:Molecular Modelling on HPC DTSTART:20261119T080000Z DTEND:20261120T120000Z DTSTAMP:20261102T150500Z UID:indico-event-420@events.asc.ac.at CONTACT:training@asc.ac.at DESCRIPTION:Start date:  19 November 2026\, 09:00 (CET)  Entry level:   BasicEnd date:  20 November 2026\, 13:00 (CET)  Subject area:  Molecula r Dynamics (MD)Location:  ONLINE (Zoom)    Topics:  AlphaFold 2\, ProM od3\, Autodock Vina\, GROMACSLanguage:  English    Target audience:   Industry\, public admin\, academiaPrice:  Free (for eligible participants )    Organizers:  ASC / EuroCCExplore the world of molecular modelling and simulation with this two-half-day online course on high-performance co mputing (HPC). Learn how to predict and refine protein structures\, perfor m molecular docking\, and simulate biomolecular systems in realistic envir onments\, including membrane-embedded proteins\, using state-of-the-art op en-source tools such as AlphaFold 2\, ProMod3\, AutoDock Vina\, and GROMAC S. From structure generation and ligand binding to full molecular dynamics simulations and trajectory visualization with VMD\, you will gain practic al skills to carry out modern computational studies in biomolecular resear ch and drug discovery.Build end-to-end molecular modelling workflows that are both scientifically rigorous and HPC-efficient. This two-half-day onli ne course covers four core pillars: structure prediction and homology mode lling\, molecular docking\, molecular dynamics simulations\, and realistic membrane modelling.Participants will learn to generate protein structures with AlphaFold 2 and refine comparative models using ProMod3. Using these models\, they will prepare ligand datasets and perform docking studies wi th AutoDock Vina to identify binding modes and rank candidate molecules.Th e course then introduces molecular dynamics workflows in GROMACS\, includi ng system setup\, minimization\, equilibration\, and production simulation s. A dedicated section focuses on membrane proteins\, showing how to build and simulate protein-ligand systems in lipid bilayers to study membrane-d riven effects on structure and binding.Participants will also explore scal able HPC workflows\, including protein modelling\, GPU-accelerated simulat ions\, ligand docking and efficient handling of large biomolecular systems . The course concludes with trajectory analysis and visualization in VMD t o evaluate ligand stability\, conformational changes\, and key molecular i nteractions.By the end of the course\, participants will be able to build and run a complete molecular modelling pipeline – from structure predict ion and docking to membrane-embedded molecular dynamics – and efficientl y analyze simulation results on modern CPU/GPU HPC systems.Agenda & Conten tFor a detailed timetable and additional information\, please see Agenda & Content in the left menu.Target audience\, eligibility & pricesEveryone i s welcome who wants to learn how to do molecular modelling on HPC systems\ , including students\, researchers\, and professionals from academia and i ndustry with an interest in computational chemistry\, biophysics\, structu ral biology\, or drug discovery.This course is open and free of charge for all participants from academia\, industry\, and public administration fro m EU and/or EuroHPC JU member countries.Entry level & prerequisitesBeginne r – no prior experience with molecular modelling or HPC is necessary.Att endants should be comfortable working with the UNIX/LINUX command line. B asic knowledge of molecular structure and classical mechanics is helpful b ut not required.Course formatThis course will be delivered as a LIVE ONLIN E COURSE (using Zoom).Hands-on labsAll participants will get a temporary u ser account on one of the ASC systems to do the hands-on labs.You will use your own laptop or workstation to connect conveniently from your browser to the ASC Jupyterhub and do the hands-on exercises on a suitable CPU or G PU partition of the ASC.Accepted participants will be contacted a few days before the course and asked to do a short pre-assignment that has to be c ompleted before the course starts.LecturerThomas Haschka (Campus IT / HPC\ , TU Wien)    Dr. Thomas Haschka is an Austrian biophysicist and compu tational scientist specializing in molecular biophysics\, high-performance computing\, machine learning and Artificial Intelligence. He currently wo rks as an AI Specialist in the dataLAB of the High-Performance Computing U nit at Campus IT\, TU Wien\, supporting advanced research infrastructure a nd data-driven innovation. With a PhD from Université de Reims Champagne- Ardenne (highest distinction)\, he has held research positions at institut ions such as the Pasteur Institute\, Paris Brain Institute\, and the Ameri can University of Beirut. His work spans molecular dynamics\, epidemiologi cal modeling\, genomics\, and AI evaluation methods\, supported by strong expertise in GPU programming and cloud technologies. He combines academic research excellence with real-world industrial consulting experience.Langu ageEnglishDate\, time\, and location19.–20.11.2026\, 09:00 – 13:00 (CE T)\, LIVE ONLINE COURSE (Zoom)RegistrationRegistration is required\, the r egistration form can be found on top of this page in the menu on the left. Please register with your official institutional email address to prove yo ur affiliation.You will get an automatic confirmation by email (subject st arting with "[Indico] Registration")\, please check your Spam/Junk folders .Following your successful registration\, you will receive further informa tion a few days before the course.Please do not hesitate to contact us at training@asc.ac.at if you have any questions.WaitinglistAfter the number o f registrations has reached its maximum or the registration form has been closed\, you may want to send us an email (training@asc.ac.at) stating tha t you are interested to be put on the waiting list (vacancies may occur du e to cancelations\, etc.).To be able to do the hands-on labs on the ASC sy stems please provide your full international mobile-phone number for the t wo-factor authentication required to login to the ASC systems.Modification \, withdrawal & no-show policyYour registration is binding. Please only re gister for the course if you are really going to attend.You can update you r registration data or withdraw your registration anytime before the regis tration form has been closed via the link "Manage my registration" which y ou can find at the bottom of your automatic email confirmation (subject st arting with "[Indico] Registration").Alternatively\, or after the registra tion form has been closed\, please inform us about your cancelation or any change in your registration data (especially your mobile-phone number) vi a email (training@asc.ac.at).No-show policy: If you do not cancel and do n ot show up at the course you will be blacklisted and excluded from future training events.OrganizersThis course is organized by Austrian Scientific Computing ASC (aka ASC Research Center\, TU Wien).AcknowledgementsThis cou rse is partially funded by the EuroCC 3 project.EuroCC 3 has received fund ing from the European High-Performance Computing Joint Undertaking (JU) un der Grant Agreement No. 101306701. The JU receives support from the Europe an Union‘s Digital Europe Programme and Germany\, Albania\, Austria\, Be lgium\, Bosnia and Herzegovina\, Bulgaria\, Croatia\, Cyprus\, Czechia\, D enmark\, Estonia\, Finland\, France\, Greece\, Hungary\, Iceland\, Ireland \, Italy\, Latvia\, Lithuania\, Luxembourg\, Malta\, Montenegro\, the Neth erlands\, North Macedonia\, Norway\, Poland\, Portugal\, Romania\, Serbia\ , Slovakia\, Slovenia\, Spain\, Sweden\, Türkiye\, and Kosovo.Funded by t he European Union. Views and opinions expressed are however those of the a uthor(s) only and do not necessarily reflect those of the European Union o r EuroHPC Joint Undertaking. Neither the European Union nor the EuroHPC Jo int Undertaking can be held responsible for them.National co-funding for A ustria was granted by Austrian Scientific Computing (ASC).\n\nhttps://even ts.asc.ac.at/event/420/ IMAGE;VALUE=URI:https://events.asc.ac.at/event/420/logo-4053892323.png LOCATION:Zoom (ONLINE) URL:https://events.asc.ac.at/event/420/ END:VEVENT END:VCALENDAR