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DTSTAMP:20260421T090512Z
LOCATION:Bldg. 6 - Room 004
DTSTART;TZID=Europe/Stockholm:20260701T143000
DTEND;TZID=Europe/Stockholm:20260701T150000
UID:submissions.pasc-conference.org_PASC26_sess160_msa213@linklings.com
SUMMARY:Toward Reliable Simulations of Ligand Binding for Drug Discovery
DESCRIPTION:Omar Josue Alsina Gutiérrez, Samuele Di Cristofano, Stefano Ra
 niolo, Vince Bart Cardenas, and Paolo Conflitti (Università della Svizzera
  italiana); Paulo Cesar Telles de Souza (Ecole Normale Supérieure de Lyon)
 ; Siewert Marrink (University of Groningen); and Vittorio Limongelli (Univ
 ersità della Svizzera italiana)\n\nThe identification of new drug candidat
 es for biological targets increasingly relies on computational approaches,
  which offer significant advantages in terms of speed and cost compared to
  experimental techniques. However, their integration into drug discovery p
 ipelines critically depends on their ability to deliver reliable and predi
 ctive results.\n\nIn this talk, we present a combination of enhanced-sampl
 ing techniques, namely Funnel Metadynamics and Infrequent Metadynamics, to
  investigate the thermodynamics and kinetics of ligand recognition in two 
 biologically relevant targets, the adenosine receptors A2A and A2B. We sho
 w how these approaches capture subtle differences in the binding mechanism
  of the same ligand toward receptors differing in the orthosteric binding 
 site by only two residues.\n\nFurthermore, we introduce a multiscale strat
 egy combining Funnel Metadynamics with the MARTINI 3 coarse-grained force 
 field to propose a novel procedure for virtual screening that addresses ke
 y limitations of molecular docking. The acceleration provided by the combi
 ned effect of the two enhanced sampling approaches allows for simulations 
 to reach convergence in a timely manner while preserving a dynamic represe
 ntation of molecular recognition. Leveraging high-performance computing re
 sources, this approach enables efficient discrimination between active and
  inactive compounds, reducing the high rate of false positives typical of 
 docking-based methods.\n\nDomain: Chemistry and Materials\n\nSession Chair
 : Miroslava Nedyalkova (University of Fribourg)\n\n
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