CONFERENCE REPORT
Workshop: “Peptides in Biology and Materials: Bridging Simulation and Experimental Data”
Florence, Italy, 30-31 August 2024
The “Peptides in Biology and Materials: Bridging Simulation and Experimental Data” workshop took place in Florence from August 30th to 31st at the “Centro Didattico Morgagni” of the University of Florence. It was supported by the European Peptide Society and by the Centre Européen de Calcul Atomique et Moléculaire (CECAM), through the Italian node CECAM-IT-SIMUL and recognized as a flagship workshop. The event was also supported by the MDPI publisher and the cloud computing company Seeweb. The workshop, held as an independent satellite alongside the 37th European Peptide Symposium – 14th International Peptide Symposium, offered an invaluable opportunity to gather scientists from different fields, including those less focused on peptide research, and to promote interaction with experts attending the main symposium.
The primary objective of the workshop was to critically evaluate state-of-the-art in-silico methods applied to peptide systems and explore their integration with experimental data. The workshop attracted numerous prospective participants, among which fifty attendees were selected, including distinguished scientists from across the globe—such as the United States, Canada, Israel, India, and Singapore—alongside a strong European representation. The program featured four key thematic sessions: Peptide-Membrane Interactions, Peptide Design & Methods, Peptide-Based Materials, and Peptide-Protein Interactions. It comprised four keynote lectures (45 minutes each), ten 30-minute talks and 13 short presentations (20 minutes), primarily delivered by early-career researchers. Additional contributions were presented during two poster sessions, covering all the workshop topics.
The event underscored the expanding scope of peptide science, discussing its pivotal role in biological and material applications and highlighting the remarkable and specific challenges involved in in-silico studies of peptides. In particular, the main difficulties in simulating the dynamics of peptides that arise from their intrinsic flexibility and the importance of kinetic effects were addressed. Peptides represent a sort of “middle ground” between small, often rigid, molecules and well-ordered bio-macromolecules (such as proteins). Consequently, integrated approaches where experimental data and computations are used synergistically have emerged as the main route to follow.
Several presentations discussed recent developments aimed at increasing the efficacy of sampling of conformational spaces by using “low-resolution” approaches, such as coarse-grained force fields, and enhanced sampling techniques. On the other hand, the increasing feasibility of using higher-resolution descriptions of the systems, such as titratable and polarizable force fields, has also been addressed. Both fields represent the frontiers of computations in peptide science, together with the possibility of improving experiment-guided computational techniques.
The keynote lectures opened each session by presenting cutting-edge research in different areas of peptide science: Robert Vácha showed a novel strategy for the development of de-novo pore-forming peptides based on computational design and experimental verification; Ora Schueler-Furman brought to the audience her experience in methods for the prediction of peptide-protein interactions, showing the advantages for the study of protein-protein interfaces; Carole Perry elucidated the key role of combined computational-experimental approaches in gathering insights into the interactions between peptides and inorganic materials; finally, Martin Zaccharias provided a striking presentation of promising results in the investigation of peptide-protein interactions in the context of amyloid fibrils. Inspiring talks were provided, among others, by Themis Lazaridis, Richard Pastor, Alexandre Bonvin, Inanc Birol, Massimiliano Bonomi, Alessandro Contini, Carlos Aleman, and Attilio Vargiu.
The limited size of the workshop, along with social events such as the social dinner and coffee breaks, fostered an informal atmosphere conducive to networking and collaboration—one of the event’s primary goals. Indeed, during the concluding remarks, participants expressed interest in making this workshop a regular event, further strengthening the community of researchers working at the interface of experimental and computational peptide studies.
Organizing Committee
Gianfranco Bocchinfuso (Tor Vergata University of Rome)
Paolo Calligari (Tor Vergata University of Rome)
Anela Ivanova (Sofia University “St. Kliment Ohridski”)
Manuel N. Melo (Instituto de Tecnologia Química e Biológica – Universidade NOVA de Lisboa)
Marco Pagliai (University of Florence)
Lorenzo Stella (Tor Vergata University of Rome)