Program
Monday | February 3 |
|---|---|
08:30-09:00 | Registration |
09:00-09:15 | Welcome |
Session 1 | Chair: Davide Mandelli |
09:15-10:00 | Michele Parrinello TBA |
10:00-10:45 | Mark Tuckerman Synergizing enhanced sampling and machine learning strategies for representing and deploying high-dimensional free energy surfaces in the design of biomolecular force fields and discovery of reaction coordinates |
10:45-11:15 | Coffee break |
11:15-12:00 | Giulia Rossetti AI-based identification of therapeutic agents targeting GPCRs: introducing ligand type classifiers and systems biology |
12:00-12:45 | Michele Parrinello A probabilistic approach to long time dynamics and rare events |
12:45-14:00 | Lunch break |
Session 2 | Chair: Vania Calandrini |
14:00-14:45 | Mark Tuckerman New and efficient approaches for simulating systems at constant pH |
14:45-15:30 | Simone Meloni Wetting and drying of nanocavities: stretching physics beyond the laws of classical (continuum) fluids |
15:30-16:00 | Coffee break |
16:00-16:45 | Simone Meloni Peculiar properties of water squeezed within nanoglasses |
16:45-17:30 | Poster session |
Tuesday | February 4 |
|---|---|
Session 3 | Chair: Francesca Spyrakis |
09:15-10:00 | Modesto Orozco Moving towards the data science paradigm in the study of protein dynamics |
10:00-10:45 | Maria Joao Ramos Computational Enzymology I |
10:45-11:15 | Coffee break and poster session |
11:15-12:00 | Andrea Guljas (online) Approaches to Coarse-Graining: From Traditional Methods to Machine-Learned Potentials |
12:00-12:45 | Modesto Orozco Multiscale simulation of DNA |
12:45-14:00 | Lunch break |
Session 4 | Chair: Mercedes Alfonso Prieto |
14:00-14:45 | Maria Joao Ramos Computational Enzymology II |
14:45-15:30 | Cecilia Clementi (online) Navigating protein landscapes with machine learned coarse-grained models |
15:30-16:00 | Coffee break and poster session |
16:00-16:45 | Francesca Spyrakis Design of novel NLRP3 allosteric inhibitors to fight neuroinflammation and neurodegeneration |
19:00 | Social dinner |
Wednesday | February 5 |
|---|---|
Session 5 | Chair: Modesto Orozco |
09:15-10:00 | Alessandra Magistrato (online) Molecular simulations of RNA metabolism |
10:00-10:45 | Alexander Schug Biomolecular Structure Prediction: From statistical models to AlphaFold and beyond |
10:45-11:15 | Coffee break and poster session |
11:15-12:00 | Francesca Spyrakis QSAR models to predict molecule bioaccumulation and biodegradability |
12:00-12:45 | Jana Aupic (online) Catalytic mechanisms of RNA methyltransferases |
12:45-14:00 | Lunch break |
Session 6 | Chair: Paolo Carloni |
14:00-14:45 | Alexander Schug Large scale tissue simulations |
14:45-15:30 | Vania Calandrini Mapping Generalized Langevin dynamics into a memory-less extended model for Brownian simulations of membrane systems |
15:30-16:00 | Coffee break |
16:00-17:00 | Poster session |
Thursday | February 6 |
|---|---|
08:30-08:50 | Registration |
08:50-09:00 | Welcome |
Session 1 | Chair: Paolo Carloni |
09:00-09:30 | Bert de Groot Permeation through potassium channels and allostery in GPCRs |
09:30-10:00 | Angelika Lampert Sodium channel pore region as a hot-spot for pain-linked mutations: patch clamp, MD-simulation and first principle approaches |
10:00-10:30 | Xavier Deupi Activation of G protein-coupled receptors across time scales |
10:30-11:00 | Coffee break and poster session |
11:00-11:30 | Stephan Grzesiek Recent progress on high-resolution observations of GPCR and arrestin activation by NMR and other biophysical techniques |
11:30-12:00 | Holger Gohlke Mechanisms of dynamic membrane remodeling |
12:00-12:30 | Mercedes Alfonso-Prieto Modulating inhibitory neurotransmission with light: The good, the bad and the ugly |
12:30-14:00 | Lunch break |
Session 2 | Chair: Vittorio Limongelli |
14:00-14:30 | Jan-Philipp Machtens Chloride transport mechanisms of SLC26A9 at atomic resolution |
14:30-15:00 | Ana-Nicoleta Bondar Conserved hydrogen-bond network as structural determinants of membrane protein function |
15:00-15:30 | Christoph Fahlke Molecular physiology of vesicular glutamate transporters |
15:30-16:00 | Coffee break and poster session |
16:00-16:30 | Francesco Gervasio Using OneOPES and optimal collective variables to compute the free energy landscapes associated with GPCR activation |
16:30-17:00 | Marc Spehr TBA |
17:00-18:00 | Poster session |
19:30 | Social dinner |
Friday | February 7 |
|---|---|
Session 3 | Chair: Davide Mandelli |
09:00-09:30 | Antonella Di Pizio Modeling and simulations of olfactory GPCRs |
09:30-10:00 | Timothy Clark Towards Simulation Protocols for the Cubic Ternary Model of Class A GPCR Activity |
10:00-10:30 | Han Sun Investigation of Non-canonical Voltage Gating and Sensitivity in TREK K2P and CNG Ion Channels |
10:30-11:00 | Coffee break and poster session |
11:00-11:30 | Peter Hildebrand Mechanistic insights into G-protein coupling with an agonist-bound G-protein-coupled receptor |
11:30-12:00 | Alejandro Giorgetti (online) Enhancing Disease and Drug Models through Structural Systems Biology |
12:00-12:30 | Darko Mitrovic Capturing Conformational Change: Collective Variable Design from Channels to Receptors |
12:30-12:45 | Concluding remarks |