MERCREDI 29 janvier - Ateliers en ligne
Séances du matin
MERCREDI 29 janvier - Séances du matin
Ateliers en ligne
10h00-11h00
Peptide Modeling, Conformational Searching and Docking 
Structure preparation / Non-natural amino acids / Protein Design / Conformational searching / Distance restraints / Peptide-Protein docking / Protein-Ligand Interaction Fingerprints (PLIFs)
Purvi Gupta, Applications Scientist, Chemical Computing Group
11h00-11h15
Morning Break
11h15-12h15
Antibody Modeling and Protein Engineering 
Protein Engineering / Protein Properties / Protein Contacts / Developability / Molecular surfaces / Hot spot analysis / Antibody modeling
Purvi Gupta, Applications Scientist, Chemical Computing Group
MERCREDI 29 janvier - Présentations scientifiques
Séances de l'après-midi
MERCREDI 29 janvier - Séances de l'après-midi
Présentations scientifiques
13h30-13h35
Opening Remarks - Markus Kossner, CCG
CHAIR: Dilyana Dimova, Sanofi
13h35-14h05
Antibody Structure and Dynamics in Solution
Klaus Liedl, Professor of Theoretical Chemistry, Faculty of Chemistry and Pharmacy, Leopold-Franzens-University Innsbruck
14h05-14h35
Benchmarking Peptides Folding with accelerated MD: Insights from Combining Different Force Fields and Solvation Models
Crescenzo Coppa, Computational Scientist, Fondazione Policlinico Universitario Agostino Gemelli IRCCS
14h35-15h05
Mega-scale in silico benchmark of de novo design tools for protein therapeutics
Daniele Granata, Principal Modelling Scientist, Novo Nordisk
15h05-15h35
Applying Pharmacophores to Protein-Protein Interactions
Chris Williams, Director, Customer Support, and Principal Scientist, Chemical Computing Group
15h35-15h45
Afternoon Break
CHAIR: Wolfgang Große, CureVac
15h45-16h15
DoRIAT: Interpreting Ensemble-Based Docking of TCRs to Accurately Predict Bound Structure
Tom Dixon, Senior Computational Structural Biologist, Etcembly Ltd.
16h15-16h45
Predicting Low-concentration Solution Properties for Multispecific VHH Molecules
Alexander Kötter, Computational Scientist, Sanofi
16h45-17h15
Predicting Antibody-Antigen Binding Affinity with Machine Learning
Alissa Hummer, Postdoctoral Associate, Stanford University
17h15-17h45
In silico Assessment and Optimization of Developability for Multispecifics and ADCs
Andreas Evers, Associate Scientific Director, Antibody Discovery & Protein Engineering, Global Research & Development Discovery Technology, Merck Healthcare KGaA
17h45-17h50
Closing Remarks - Markus Kossner, CCG