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DTSTAMP:20250822T115808Z
LOCATION:Room 5.2A17
DTSTART;TZID=Europe/Stockholm:20250617T150000
DTEND;TZID=Europe/Stockholm:20250617T170000
UID:submissions.pasc-conference.org_PASC25_sess121@linklings.com
SUMMARY:MS4E - Optimizing Molecular Dynamics Dataflows: Integrating Workfl
 ows for Real-Time Analysis in the Era of Heterogeneous Computing
DESCRIPTION:Molecular dynamics (MD) simulations are pivotal in computation
 al science, offering atomistic insights into complex systems across biophy
 sics, materials science, and chemistry. However, the exponential growth in
  data generation and the increasing heterogeneity of supercomputing system
 s pose significant challenges for traditional MD workflows. This minisympo
 sium presents cutting- edge strategies for optimizing MD dataflows to enab
 le real-time analysis, leveraging in situ and in transit techniques alongs
 ide emerging technologies like machine learning, GPUs, and quantum computi
 ng. The session features diverse speakers from leading global institutions
 . Florence Tama (RIKEN, Japan) discusses scalable workflows for Cryo-EM an
 d MD integration to study biomolecular con-formational variability. Michel
  A. Cuendet (SIB, Switzerland) introduces runtime strategies to improve en
 semble MD efficiency by terminating unproductive trajectories. Early-caree
 r researcher Lo¨ıc Pottier (LLNL, USA) highlights the MuMMI framework for 
 machine learning-driven multi- scale MD workflows. Ivona Brandi´c (TU Wien
 , Austria) explores hybrid classical/quantum systems and adaptive cloud-ba
 sed MD workflows. Aligned with PASC25’s theme, “Supercomputing for Sustain
 able Development,” the session emphasizes sustainable computing practices 
 and supports multiple UN SDGs, including SDG 9 (Industry, Innovation, and 
 Infrastructure). Attendees will gain valuable insights into advancing MD w
 orkflows for the future of HPC-driven scientific discovery.\n\nHybrid Clas
 sic-Quantum Systems for Molecular Dynamics\n\nIn this talk, we explore the
  concept of hybrid classical-quantum systems as a response to the growing 
 demand for computational resources. Modern scientific applications increas
 ingly rely on diverse hardware accelerators like GPUs, TPUs, and NPUs. Wit
 h the advent of the post-Moore era and the rise of...\n\n\nIvona Brandic (
 TU Wien)\n---------------------\nOptimizing Data Movement in Multiscale MD
  Workflows: A Performance Study of MuMMI and DYAD\n\nMultiscale molecular 
 dynamics workflows, such as MuMMI, integrate coarse-grain and all-atom sim
 ulations to model complex biomolecular systems, but they introduce substan
 tial data movement and synchronization challenges. In this talk, we presen
 t Analytics4X (A4X), a modular benchmarking framework tha...\n\n\nMichela 
 Taufer (University of Tennessee)\n---------------------\nOptimizing Molecu
 lar Dynamics Simulations with Runtime Early Termination Using Collective V
 ariables\n\nMolecular dynamics (MD) simulations generate extensive data to
  analyze molecular behaviors, necessitating supercomputers for execution a
 nd post-simulation analysis. Traditional approaches store simulation data 
 for later analysis, causing bottlenecks that delay discoveries and limit t
 he analysis of s...\n\n\nMichel Cuendet (University of Geneva)\n----------
 -----------\nBridging Cryo-EM Data and Atomic Models: Exploring Biomolecul
 ar Dynamics with MD Simulations and High-Performance Computing\n\nTo fully
  understand biological functions, high-resolution biomolecular structures 
 are required, which can be obtained through diverse experimental methods s
 uch as X-ray crystallography and, more recently, cryo-electron microscopy 
 (cryo-EM) and computationally via AlphaFold2. While these techniques p...\
 n\n\nFlorence Tama (RIKEN Center for Computational Science)\n\nDomain: Che
 mistry and Materials, Engineering, Physics, Computational Methods and Appl
 ied Mathematics\n\nSession Chairs: Ewa Deelman (University of Southern Cal
 ifornia) and Michela Taufer (University of Tennessee)
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