Recent Advances in Computational Biophysics: Methods and Applications

February 3–7, 2025

Venue: INM-Seminar room 4001b, building 15.9, Forschungszentrum Jülich GmbH

The conference, organized within the AQTIVATE European Joint Doctoral Programme, aims at bringing together experts in the field of molecular simulations for biological systems.

The first three days (February 3-5) will be dedicated to recent advancements in computational methods for biological systems (free energy and path sampling methods, force field-based, quantum and hybrid QM/MM approaches, machine learning techniques, computer-aided drug design and systems biology methods) as well as exciting applications.

These topics will be presented by outstanding experts in the field in lectures tailored for graduate and undergraduate students.

The last two days (February 6-7) will focus specifically on structural predictions of membrane proteins: from ion channels to G-protein coupled receptors.

G protein-coupled receptors (GPCRs) are seven transmembrane proteins involved in signal transduction across the cell membrane. Ion channels are membrane-bound enzymes whose catalytic sites are ion-conducting pores that open and close (gate) in response to specific environmental stimuli. Ion channels are key contributors to cell signalling and homeostasis. Due to their physiological and pathological relevance, their expression in the plasma membrane, which facilitates molecular interactions in the extracellular milieu, and defined binding sites, GPCRs and ion channels are highly druggable targets. Indeed, these proteins constitute ~40% of drug targets, yet rational drug design requires structural information. Computational methods combined with experimental techniques can reveal major aspects of the structural basis of ligand binding and protein function. Molecular simulations can furthermore assist in the drug design process.

By gathering together top-level European researchers in the field, this meeting, which is now at the fourth edition, will highlight current challenges and future perspectives in molecular simulation and bioinformatics approaches to be applied to GPCR and ion channel model structures. Theorists working on GPCRs and ion channels share similar computational challenges for modelling and simulations, some of which will be discussed at the workshop.

Registration is free but required.

Zoom link

The conference will be held in hybrid mode. Online speakers and online participants can join the conference by using the following Zoom link and the passcode they received by email.

Invited Speakers

Program

Registration

Venue

The Organizers

Davide Mandelli (Forschungszentrum Jülich)
Paolo Carloni (Forschungszentrum Jülich and RWTH Aachen University)
Antonella Di Pizio (Leibniz-Institute for Food Systems Biology and Technical University of Munich)
Vittorio Limongelli (University of Lugano USI)

The event is supported by