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SUMMARY:CECAM Workshop: "Macromolecular complexes: from ab initio and inte
 grative modelling to functional dynamics"
DTSTART:20230905T130000
DTEND:20230908T120000
DTSTAMP:20260407T035358Z
UID:dda3aa630dc8597d4c5e1b2a6c65b3d602db7f038792a269af3cf4c1
CATEGORIES:Conferences - Seminars
DESCRIPTION:You can apply to participate and find all the relevant informa
 tion (speakers\, abstracts\, program\,...) on the event website: https://
 www.cecam.org/workshop-details/1204\n\n***INFO***: Applications for the Wo
 rkshop are closed. \n \nThe intersection of recent breakthroughs in prot
 ein structure prediction (1)\, steadily advances in multiscale molecular s
 imulations of biological systems (2) and continuous progresses in data-int
 ensive experimental characterization of protein complexes (e.g.\, cryo-ele
 ctron microscopy (3) and mass spectrometry (4)) has allowed for the invest
 igation of large macromolecular assemblies with unprecedented accuracy dow
 n to the atomistic scale (5-7). This conjuncture has opened incredible pos
 sibilities to study the mechanistic details of important cellular machiner
 ies with extreme molecular resolution\, shifting the established paradigm 
 in structural biology from “one structure - one function” to the reali
 zation that a vast conformational landscape determines instead biological 
 function (8\,9) . At the same time\, however\, these recent progresses als
 o raise key questions on the limitations of the different approaches\, and
  on the extent to which it is possible to utilize these techniques without
  falling into overinterpretation pitfalls (10). Amongst those\, just to na
 me a few\, are the ability of predicted protein structures to provide info
 rmation on protein conformational flexibility\; the possibility to correct
 ly predict protein-protein interactions (11)\, specifically in the case of
  flexible or unstructured protein regions\; the accuracy of molecular mech
 anics force fields at different resolutions (12)\; or the relevance of in
  vitro high-resolution structures in comparison with low-resolution in s
 itu structures obtained using cryo-electron tomography (13). \nIn this c
 ontext\, community-wide assessments are gaining even more importance (11)\
 , and methodological developments will be key to address and overcome the 
 key limitations of current computational methods. To address this problem\
 , blending expertises from the experimental and theoretical backgrounds\, 
 this workshop aims at bringing together experts from three distinct but in
 terconnected fields: (i) ab initio modelling of protein complexes\, (ii
 ) integrative modelling and  (iii) dynamical studies of protein complexe
 s' function at different scales. We hope to provide the community with a c
 lear understanding of the possibility and limitations of current methodolo
 gies. In particular\, we will extensively focus on how to investigate dyna
 mical and functional aspects of large macromolecular complexes by integrat
 ing ab initio or integrative modeling approaches with molecular dynamics
  simulations at different scales. We will discuss the current state-of-the
 -art in the field\, contributing to forecast and possibly foster possible 
 developments and breakthroughs over the next 3-5 years.\n \n \n\nReferen
 ce\n[1] J. Jumper\, R. Evans\, A. Pritzel\, T. Green\, M. Figurnov\, O. Ro
 nneberger\, K. Tunyasuvunakool\, R. Bates\, A. Žídek\, A. Potapenko\, A.
  Bridgland\, C. Meyer\, S. Kohl\, A. Ballard\, A. Cowie\, B. Romera-Parede
 s\, S. Nikolov\, R. Jain\, J. Adler\, T. Back\, S. Petersen\, D. Reiman\, 
 E. Clancy\, M. Zielinski\, M. Steinegger\, M. Pacholska\, T. Berghammer\, 
 S. Bodenstein\, D. Silver\, O. Vinyals\, A. Senior\, K. Kavukcuoglu\, P. K
 ohli\, D. Hassabis\, Nature\, 596\, 583-589 (2021)\n[2] C. Gupta\, D. Sar
 kar\, D. Tieleman\, A. Singharoy\, Current Opinion in Structural Biology\,
  73\, 102338 (2022)\n[3] W. Kühlbrandt\, Science\, 343\, 1443-1444 (201
 4)\n[4] S. Biehn\, S. Lindert\, Annu. Rev. Phys. Chem.\, 73\, 1-19 (2022)
 \n[5] S. Mosalaganti\, A. Obarska-Kosinska\, M. Siggel\, R. Taniguchi\, B.
  Turoňová\, C. Zimmerli\, K. Buczak\, F. Schmidt\, E. Margiotta\, M. Mac
 kmull\, W. Hagen\, G. Hummer\, J. Kosinski\, M. Beck\, Science\, 376\, (2
 022)\n[6] S. Zhang\, G. Huang\, R. Versloot\, B. Bruininks\, P. de Souza\,
  S. Marrink\, G. Maglia\, Nat. Chem.\, 13\, 1192-1199 (2021)\n[7] Z. Thor
 nburg\, D. Bianchi\, T. Brier\, B. Gilbert\, T. Earnest\, M. Melo\, N. Saf
 ronova\, J. Sáenz\, A. Cook\, K. Wise\, C. Hutchison\, H. Smith\, J. Glas
 s\, Z. Luthey-Schulten\, Cell\, 185\, 345-360.e28 (2022)\n[8] J. Frank\, 
 Biochemistry\, 57\, 888-888 (2018)\n[9] S. Hollingsworth\, R. Dror\, Neur
 on\, 99\, 1129-1143 (2018)\n[10] M. Akdel\, D. Pires\, E. Porta Pardo\, J
 . Jänes\, A. Zalevsky\, B. Mészáros\, P. Bryant\, L. Good\, R. Laskowsk
 i\, G. Pozzati\, A. Shenoy\, W. Zhu\, P. Kundrotas\, V. Ruiz Serra\, C. Ro
 drigues\, A. Dunham\, D. Burke\, N. Borkakoti\, S. Velankar\, A. Frost\, K
 . Lindorff-Larsen\, A. Valencia\, S. Ovchinnikov\, J. Durairaj\, D. Ascher
 \, J. Thornton\, N. Davey\, A. Stein\, A. Elofsson\, T. Croll\, P. Beltrao
 \, A structural biology community assessment of AlphaFold 2 applications\,
  2021\n[11] A. Kryshtafovych\, T. Schwede\, M. Topf\, K. Fidelis\, J. Moul
 t\, Proteins.\, 89\, 1607-1617 (2021)\n[12] J. Wang\, S. Olsson\, C. Wehm
 eyer\, A. Pérez\, N. Charron\, G. de Fabritiis\, F. Noé\, C. Clementi\, 
 ACS Cent. Sci.\, 5\, 755-767 (2019)\n[13] F. Schur\, Current Opinion in S
 tructural Biology\, 58\, 1-9 (2019)\n 
LOCATION:BCH 2103 https://plan.epfl.ch/?room==BCH%202103
STATUS:CONFIRMED
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