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SUMMARY:CECAM Workshop: "Making the invisible protein life visible using i
 ntegrative biophysical approaches: Structural and dynamic characterization
  of hidden protein states and allosteric regulatory landscapes"
DTSTART;VALUE=DATE:20231004
DTSTAMP:20260527T190531Z
UID:5dcc512a6d12b54ffc41d5c3d2d0b80cd92dd494a0c0a9daf1d964ca
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/1201\n\nDescrpition:\nAllosteric regulation
  is a fundamental mechanism employed by cells to control critical processe
 s such as signal transduction\, catalysis\, and gene regulation [1-3]. Whi
 le studies of allosteric regulation have often focused on thermodynamic as
 pects\, there has been an increasing realization of the role of conformati
 onal dynamics [4-5].  Recent advances in NMR [6]\, cryo electron microsco
 py [7-8] and biophysical techniques that enabled detailed investigations o
 f large protein systems at atomic resolution have fueled the resurgence of
  computational and theoretical studies of allosteric regulation\, leading 
 to new conceptual outlooks of this long-standing biological phenomenon [9]
 . High-pressure NMR experiments can be used to detect of low-lying excited
  functional states\, providing another tool to investigate the dynamic ene
 rgy landscapes [10]. Simulation-based computational approaches allow subst
 antive comparative studies of allosteric networks of regulation and are in
 creasingly being combined with NMR and cryo-EM investigations [11-12]. The
  ability to measure accurate distances and kinetics with Single-molecule F
 RET (smFRET)  has led to its emergence as an important tool for mapping b
 iomolecular heterogeneities and for measuring structural dynamics over a w
 ide range of timescales [13-15]. Despite the established view  that  com
 plex  protein systems  and  regulatory complexes often function as dyna
 mic and versatile allosteric machines\, the characterization of  hidden a
 nd rare protein functional states\,  allosteric conformational transforma
 tions and allosteric pathways    is still surprisingly limited\,  call
 ing for  the integration of  novel structural\, biophysical and computat
 ional approaches to address these challenges.\n \nThe overarching idea of
  this meeting is to build on the great success and overwhelming positive f
 eedback of our previous CECAM Workshop on “Multiscale simulations of all
 osteric regulatory mechanisms…” (2018) and   CECAM Workshop  “Qua
 ntifying Protein Dynamics and Allosteric regulation in the cell with emerg
 ing technologies: From Cryo-EM and NMR to Networks and Machine Learning”
  ( 2021).\n \nOur symposium  will assemble  top researchers in computat
 ional structural biology\, drug design\, crystallography\, NMR\, cryo-EM\,
  single molecule spectroscopy  together with computational biologists\, t
 heoreticians\, computer scientists and machine learning experts. Among con
 firmed speakers are members of the USA National Academy of Sciences  and 
 Royal Society. The meeting will feature  many prominent computational bio
 logists and top crystallographers\, NMR experts and leaders in cryo-EM tec
 hnology and FRET approaches as well as leaders in AI and Machine Learning.
 \n \nWe bring together an exciting  group of experts in  diverse areas 
 : from computational  and structural biology\,  theory and simulations t
 o biophysics\, to artificial intelligence\, machine learning and  drug di
 scovery.\n \nThe format of our meeting will include not only lectures and
  oral presentations but also a series of round table discussions\,  focus
 ed group sessions\, and poster presentations.\n \n \nWe are planning to 
 cover a number of topics including  but not limited to :\na) Theoretical 
 and computational models of allosteric regulation on different time scales
 :  accelerated MD simulations\, Markov State models\, non-equilibrium sim
 ulation methods.\nb)  Experiment-informed modeling of allosteric biomolec
 ular assemblies\, network models\, dynamic network flows\, NMR-based simul
 ation approaches\, systems-biology simulations of regulation in the cellul
 ar environment.\nb) New methods and developments in the non-equilibrium si
 mulation methods for  modeling  of allosteric ensembles and pathways\nc)
  Latest developments in  structural characterization of  allosteric mole
 cular events and  hidden functional states important for allosteric funct
 ion using cryo-EM\, NMR\, smFRET spectroscopy and integrative computationa
 l biophysics  approaches.\nd)  Computer simulation methods and experimen
 tal NMR\, smFRET tools   for  unveiling the invisible aspects of protei
 n ‘life’ including the determination  of hidden protein states.\ne) I
 ntegration of smFRET  tools with advanced sampling and non-equilibrium si
 mulation methods for studies of slow conformational dynamics  and  allos
 teric transformations in protein systems\nf) Open questions and challenges
  in the field\, particularly opportunities for integration of  NMR\, smFR
 ET and advanced  computational sampling approaches.\n \nThe main objecti
 ves of the workshop are:\n\n	Focus on  the latest developments in  struc
 tural characterization of  allosteric molecular events and  hidden funct
 ional states important for allosteric function using cryo-EM\, NMR\, smFRE
 T spectroscopy and integrative computational biophysics  approaches.\n	Di
 scuss progress and identify integrative tools   for  unveiling the invi
 sible aspects of protein ‘life’ including the determination  of hidde
 n protein states.\n	Analyze and discuss new methods and developments in th
 e non-equilibrium simulation methods for  modeling  of allosteric ensemb
 les and pathways.\n	Focus on  approaches for  integration of smFRET  to
 ols with advanced sampling and non-equilibrium simulation methods for stud
 ies of slow conformational dynamics  and  allosteric transformations in 
 protein systems.\n	Develop a perspective on the progress and role of emerg
 ing technologies in quantifying dynamics  and kinetics of allosteric  ev
 ents and  detecting hidden rare functional states  (high-pressure NMR\,
   cryo-EM. smFRET\, experiment-guided biophysical modeling\, AI and mach
 ine learning as enabling tools for integration of the theory and experimen
 t).\n	Discuss open issues and challenges in the field\, particularly oppor
 tunities for integration of  NMR\, smFRET and advanced  computational sa
 mpling approaches\n	Bring together  cryo-EM. NMR\, smFRET and computation
 al communities to develop strategic views on allosteric phenomena in molec
 ular biology.\n	Discuss Open Science\,  Shared Infrastructure and  Data 
 Exchange between cryo-EM\, NMR\, smFRET and computational communities to d
 evelop strategic views on allosteric phenomena in molecular biology.\n	Ope
 n exchange and discussion about new developments and current status in the
  field.\n	Provide opportunities and engage  students and early-career res
 earchers to discuss their projects in a poster session and contributed tal
 ks. \n	Address gender inequality in science by promoting participation of
   women and minorities.\n	 Promote networking between students\, early-c
 areer and more experienced researchers.\n\n \nNew Focused Topics  for Ta
 lks and Round-Table  Discussions: \n\n\n	COVID-19 Research : New Era for
  Structural and Computational Biology\n	Advances in Artificial Intelligenc
 e and Impact on  Structural Biology\, Biomedical Sciences and Integrative
  Biophysical Approaches\n	AlphaFold Present and Future : From Structures t
 o Dynamics\, Mechanisms and Engineering\n	ChatGPT  OpenAI :  Future of S
 cience\, Education and Publishing\n\n \n \nReferences\n[1] J. Monod\, J.
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 Hatzakis\, S. Hohng\, S. Hong\, T. Hugel\, A. Ingargiola\, C. Joo\, A. Kap
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 016
LOCATION:CECAM-Lugano\, Lugano\, Switzerland
STATUS:CONFIRMED
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