Protein structure models, biophysical data
and high-performance computing
for drug design
AIC2022 International School
Timetable
7th September (Day 1)
13.15 -14.15 Registration 14.15 -15.00 We all need models... Silvia Onesti 15.00-15.45 The role of MX in protein-ligand interaction study Roberto Steiner 15.45-16.15 Coffee break 16.15-17.00 Kinetics and thermodynamic of protein–ligand binding Menico Rizzi 17.00-17.45 The role of SAXS and Cryo-EM in protein-ligand interaction study Federico Forneris
8th September (Day 2)
9.00-10.00 Computational protein model generation: AlphaFold and RoseTTAFold Anna Marabotti 10.00-11.00 Introduction on structure- and ligand-based drug design Maria Letizia Barreca 11.00-11.15 Coffee break 11.15-12.15 Protein-inorganic ligand interactions Adriana Pietropaolo 12.15-13.15 Principles of small molecules docking Angelo Spinello 13.15-14.15 Lunch 14.14-15.45 PRACTICALS: Practical approach to docking Giuseppe Felice Mangiatordi 15.45-16.15 Coffee break 16.15-17.00 PRACTICALS: Quality assessment of protein-ligand docking Giuseppe Felice Mangiatordi 17.00-17.45 Question time
9th September (Day 3)
9.00-10.00 Biophysical studies of protein-ligand adducts Luigi Scietti 10.00-11.00 Sample preparation and MX data collection for fragment and ligand screening Manfred Weiss 11.00-11.15 Coffee break 11.15-12.15 Fragment-based drug design Mattia Sturlese 12.15-13.15 Fitting ligands into MX/CryoEM electron density Rob Nicholls 13.15-14.15 Lunch 14.14-15.45 PRACTICALS: Coot and phenix tools for ligand finding Rob Nicholls 15.45-16.15 Coffee break 16.15-17.00 PRACTICALS: Preparing a CIF file for ligand molecules Belviso Benny Danilo 17.00-17.45 Question time
10th September (Day 4)
9.00-10.00 Role of molecular dynamics in drug discovery Alessandra Magistrato 10.00-11.00 Innovative small molecule degraders affecting protein folding Andrea Astolfi 11.00-11.15 Coffee break 11.15-12.15 Advanced MD-based methods for fragment-protein studies: Supervised Molecular Dynamics Mattia Sturlese 12.15-13.15 TES-1025: a case study for structural validation of protein-ligand interactions Michele Cianci 13.15-14.15 Discussion and closing remarks
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