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SUMMARY:Challenges in modelling ion channels: simulations meet experiments
DTSTART;VALUE=DATE:20260415
DTSTAMP:20260502T012541Z
UID:e4e55cb61672ca2f32bd8177b0d035124f168a06ce02a5539094c5c2
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/challenges-in-modelling-ion-channels-simula
 tions-meet-experiments-1369.\n\nRegistration is required to attend the ful
 l event\, take part in the social activities and present a poster at the p
 oster session (if any).  However\, the EPFL community is welcome to at
 tend specific lectures without registration if the topic is of interest 
 to their research. Do not hesitate to contact the CECAM Event Manager if
  you have any question.\n\nDescription\n\nThe human genome includes more t
 han 300 genes coding for ion channel proteins\, representing approximately
  2% of the total number of genes. This abundance of ion channels highlight
 s their critical role in numerous biological processes and their involveme
 nt in diseases\, underscoring their importance as potential drug targets. 
 Ion channels exert their biological roles through three main functional ch
 aracteristics: the highly efficient selective conduction of ions\; the cap
 acity to open and close in response to chemical/physical stimuli (gating)\
 ; and the decrease in conductance upon sustained stimuli (inactivation). I
 n the last 20 years\, the number of experimental atomic structures of ion 
 channels has increased from a few units to hundreds\, now including repres
 entative structures for most of the ion channel families. Simulations base
 d on these experimental structures have significantly contributed to the c
 urrent understanding of conduction\, selectivity\, gating\, and inactivati
 on [1-2]. Strengthening the quantitative agreement between simulations and
  experiments is now essential for advancing in this field. This effort is 
 currently hampered by common issues in biomolecular simulations\, such as 
 the limited timescales for observing biologically relevant events and the 
 sub-optimal accuracy of the underlying physical models. Both of these shor
 tcomings are expected to be mitigated by recent methodological development
 s. For instance\, atomic simulations of ion channels with polarizable forc
 e fields have been recently reported [3]. Lack of polarization is a well-k
 nown limitation of classical force fields\, especially when describing ion
 -protein and ion-water interactions in a crowded environment like the pore
  cavity. Consequently\, the usage of polarizable force fields is considere
 d a promising strategy for improving the agreement with experimental data 
 about ion conduction and selectivity. An alternative strategy for enhancin
 g the model accuracy in critical channel regions is to combine molecular m
 echanics with quantum approaches. Thanks to the ever-increasing computatio
 nal resources\, now combined with advancements in codes for hybrid QM/MM m
 odels\, this approach is becoming feasible for ion channel research [4]. I
 ncreasing computational resources\, coupled with improved algorithms for a
 ccelerating rare events and potentially harnessing machine learning\, are 
 also opening new possibilities in the study of state transitions. Gating a
 nd inactivation events of ion channels are finally becoming accessible to 
 atomic simulations\, offering important insights into the mechanistic func
 tioning of this important protein superfamily [5]. The proposed workshop w
 ill foster further developments in the field by bringing together leading 
 scientists in the experimental methodologies and computational techniques 
 used in ion channel research in a stimulating and collaborative environmen
 t.\n \nReferences\n\n[1] E. Flood\, C. Boiteux\, B. Lev\, I. Vorobyov\, T
 . Allen\, Chem. Rev.\, 119\, 7737-7832 (2019)\n[2] C. Guardiani\, F. Cecc
 oni\, L. Chiodo\, G. Cottone\, P. Malgaretti\, L. Maragliano\, M. Barabash
 \, G. Camisasca\, M. Ceccarelli\, B. Corry\, R. Roth\, A. Giacomello\, B. 
 Roux\, Advances in Physics: X\, 7\, (2022)\n[3] V. Ngo\, H. Li\, A. MacKe
 rell\, T. Allen\, B. Roux\, S. Noskov\, J. Chem. Theory Comput.\, 17\, 17
 26-1741 (2021)\n[4] F. Schackert\, J. Biedermann\, S. Abdolvand\, S. Minni
 berger\, C. Song\, A. Plested\, P. Carloni\, H. Sun\, J. Chem. Inf. Model.
 \, 63\, 1293-1300 (2023)\n[5] S. Pérez-Conesa\, L. Delemotte\, Free ener
 gy landscapes of KcsA inactivation\, 2023
LOCATION:BCH 2103 https://plan.epfl.ch/?room==BCH%202103
STATUS:CONFIRMED
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