BEGIN:VCALENDAR VERSION:2.0 PRODID:-//CERN//INDICO//EN BEGIN:VEVENT SUMMARY:Molecular Modelling on HPC DTSTART:20260618T070000Z DTEND:20260619T110000Z DTSTAMP:20260616T202800Z UID:indico-event-312@events.asc.ac.at CONTACT:training@asc.ac.at DESCRIPTION:Start date:  18 June 2026\, 09:00 (CEST)   Entry level:  B asicEnd date:  19 June 2026\, 13:00 (CEST)   Subject area:  Molecular Dynamics (MD)Location:  ONLINE (Zoom)     Topics:  AlphaFold 2\, ProM od3\,  Autodock Vina\, GROMACSLanguage:  English     Target audience :  Industry\, public admin\, academiaPrice:  Free (for eligible particip ants)     Organizers:  ASC & EuroCC Austria Explore the world of mole cular modelling and simulation with this two-half-day online course on hig h-performance computing (HPC). Learn how to predict and refine protein str uctures\, perform molecular docking\, and simulate biomolecular systems in realistic environments\, including membrane-embedded proteins\, using sta te-of-the-art open-source tools such as AlphaFold 2\, ProMod3\, AutoDock V ina\, and GROMACS. From structure generation and ligand binding to full mo lecular dynamics simulations and trajectory visualization with VMD\, you w ill gain practical skills to carry out modern computational studies in bio molecular research and drug discovery.Build end-to-end molecular modelling workflows that are both scientifically rigorous and HPC-efficient. This t wo-half-day online course covers four core pillars: structure prediction a nd homology modelling\, molecular docking\, molecular dynamics simulations \, and realistic membrane modelling.Participants will learn to generate pr otein structures with AlphaFold 2 and refine comparative models using ProM od3. Using these models\, they will prepare ligand datasets and perform do cking studies with AutoDock Vina to identify binding modes and rank candid ate molecules.The course then introduces molecular dynamics workflows in G ROMACS\, including system setup\, minimization\, equilibration\, and produ ction simulations. A dedicated section focuses on membrane proteins\, show ing how to build and simulate protein-ligand systems in lipid bilayers to study membrane-driven effects on structure and binding.Participants will a lso explore scalable HPC workflows\, including protein modelling\, GPU-acc elerated simulations\, ligand docking and efficient handling of large biom olecular systems. The course concludes with trajectory analysis and visual ization in VMD to evaluate ligand stability\, conformational changes\, and key molecular interactions.By the end of the course\, participants will b e able to build and run a complete molecular modelling pipeline – from s tructure prediction and docking to membrane-embedded molecular dynamics – and efficiently analyze simulation results on modern CPU/GPU HPC syste ms.Agenda & ContentFor a detailed timetable and additional information\, p lease see Agenda & Content in the left menu.Target audience\, eligibility & pricesEveryone is welcome who wants to learn how to do molecular modelli ng on HPC systems\, including students\, researchers\, and professionals f rom academia and industry with an interest in computational chemistry\, bi ophysics\, structural biology\, or drug discovery.This course is open and free of charge for all participants from academia\, industry\, and public administration from EU and/or EuroHPC JU member countries.Entry level & pr erequisitesBeginner – no prior experience with molecular modelling or HP C is necessary.Attendants should be comfortable working with the UNIX/LINU X command line. Basic knowledge of molecular structure and classical mech anics is helpful but not required.Course formatThis course will be deliver ed as a LIVE ONLINE COURSE (using Zoom).Hands-on labsAll participants will get a temporary user 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 GPU partition of the ASC.Accepted participants will be co ntacted a few days before the course and asked to do a short pre-assignmen t that has to be completed before the course starts.LecturerThomas Haschka (Campus IT / HPC\, TU Wien)   Dr. Thomas Haschka is an Austrian biophy sicist and computational scientist specializing in molecular biophysics\, high-performance computing\, machine learning and Artificial Intelligence. He currently works as an AI Specialist in the dataLAB of the High-Perform ance Computing Unit at Campus IT\, TU Wien\, supporting advanced research infrastructure and data-driven innovation. With a PhD from Université de Reims Champagne-Ardenne (highest distinction)\, he has held research posit ions at institutions such as the Pasteur Institute\, Paris Brain Institute \, and the American University of Beirut. His work spans molecular dynamic s\, epidemiological modeling\, genomics\, and AI evaluation methods\, supp orted by strong expertise in GPU programming and cloud technologies. He co mbines academic research excellence with real-world industrial consulting experience.LanguageEnglishDate\, time\, and location18.–19.06.2026\, 09: 00 – 13:00 (CEST)\, LIVE ONLINE COURSE (Zoom)RegistrationRegistration is required\, the registration form can be found on top of this page in the menu on the left.Please register with your official institutional email ad dress to prove your affiliation.You will get an automatic confirmation by email (subject starting with "[Indico] Registration")\, please check your Spam/Junk folders.Following your successful registration\, you will receiv e further information a few days before the course.Please do not hesitate to contact us at training@asc.ac.at if you have any questions.WaitinglistA fter the number of registrations has reached its maximum or the registrati on form has been closed\, you may want to send us an email (training@asc.a c.at) stating that you are interested to be put on the waiting list (vacan cies may occur due to cancelations\, etc.).To be able to do the hands-on l abs on the ASC systems please provide your full international mobile-phone number for the two-factor authentication required to login to the ASC sys tems.Modification\, withdrawal & no-show policyYour registration is bindin g. Please only register for the course if you are really going to attend.Y ou can update your registration data or withdraw your registration anytime before the registration form has been closed via the link "Manage my regi stration" which you can find at the bottom of your automatic email confirm ation (subject starting with "[Indico] Registration").Alternatively\, or a fter the registration form has been closed\, please inform us about your c ancelation or any change in your registration data (especially your mobile -phone number) via email (training@asc.ac.at).No-show policy: If you do no t cancel and do not show up at the course you will be blacklisted and excl uded from future training events.Organizers               Th is course is jointly organized by Austrian Scientific Computing ASC (aka A SC Research Center\, TU Wien) and EuroCC Austria.AcknowledgementsThis cour se is partially funded by the EuroCC 2 project.The project has received fu nding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 101101903. The JU receives support from the Digit al Europe Programme and Austria\, Belgium\, Bulgaria\, Croatia\, Cyprus\, Czech Republic\, Denmark\, Estonia\, Finland\, France\, Germany\, Greece\, Hungary\, Iceland\, Ireland\, Italy\, Latvia\, Lithuania\, Luxembourg\, M ontenegro\, Netherlands\, North Macedonia\, Norway\, Poland\, Portugal\, R omania\, Serbia\, Slovakia\, Slovenia\, Spain\, Sweden\, and Türkiye.Addi tional funding for the project comes from the Austrian federal ministries BMBWF and BMK.\n\nhttp://events.asc.ac.at/event/312/ LOCATION:Zoom (ONLINE) URL:http://events.asc.ac.at/event/312/ END:VEVENT END:VCALENDAR