Protein structure models, biophysical data
and high-performance computing
for drug design

AIC2022 International School


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 Principles and applications of ligand- and structure-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 Crystallographic fragement-screening at the HZB:
                   workflow, tools and procedures
                   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 CCP4 tools for ligand finding
                   Rob Nicholls
15.45-16.15 Coffee break
16.15-17.00 PRACTICALS: Preparing a CIF restrain 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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Registration deadline: 1st July 2022

                                           (deadline extension 22th July)

Notification of acceptance: 7th July 2022 (25th July)

Payment: 9th July 2022 (27th July)