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LOCATION:Room 5.2A17
DTSTART;TZID=Europe/Stockholm:20250617T150000
DTEND;TZID=Europe/Stockholm:20250617T153000
UID:submissions.pasc-conference.org_PASC25_sess121_msa130@linklings.com
SUMMARY:Bridging Cryo-EM Data and Atomic Models: Exploring Biomolecular Dy
 namics with MD Simulations and High-Performance Computing
DESCRIPTION:Florence Tama (RIKEN Center for Computational Science)\n\nTo f
 ully understand biological functions, high-resolution biomolecular structu
 res are required, which can be obtained through diverse experimental metho
 ds such as X-ray crystallography and, more recently, cryo-electron microsc
 opy (cryo-EM) and computationally via AlphaFold2. While these techniques p
 rovide valuable structural insights, elucidating the dynamic of these biom
 olecules is also essential, given that some molecules display inherent str
 uctural flexibility. A thorough comprehension of such dynamics involves ch
 aracterizing various conformational states at the atomic level. Raw experi
 mental data from cryo-EM consist of millions of 2D images that represent s
 pecific views of a biomolecule, potentially capturing different conformati
 onal states, as each image may correspond to a distinct conformation. To c
 onnect these 2D images with atomic models, Molecular Dynamics (MD) simulat
 ions can be employed to generate conformations that align with the observe
 d data. Due to the large scale of cryo-EM datasets, processing them often 
 demands high-performance computing. In this talk, I will present our work 
 and the implementation of MDSPACE, a biased MD simulation method, for cond
 ucting such analyses on the Fukagu system.\n\nDomain: Chemistry and Materi
 als, Engineering, Physics, Computational Methods and Applied Mathematics\n
 \nSession Chairs: Ewa Deelman (University of Southern California) and Mich
 ela Taufer (University of Tennessee)\n\n
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