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2 | Wednesday, 29 September 2021 | |||
3 | 12:00 - 13:45 | Reception & Opening of "Journées GGMM" | ||
4 | 13:45 - 14:00 | Welcome introduction | ||
5 | ||||
6 | Session #1 : Visualization and graphism | |||
7 | 14:00 - 14:45 | PEZESHKIAN Weria | Simulating Realistic Membrane Shapes | |
8 | 14:45 - 15:00 | GALOCHKINA Tatiana | MEDUSA: web server for protein flexibility prediction from sequence | |
9 | 15:00 - 15:15 | GONZALEZ-ALEMAN Roy | BitQT: A Graph-Based Approach to the Quality Threshold Clustering of Molecular Dynamics | |
10 | 15:15 - 15:30 | BEDART Corentin | SINAPs: A software tool for analysis and visualization of interaction networks of molecular dynamics simulations | |
11 | 15:30 - 15:45 | LANGENFELD Florent | Comparative Evaluation of Shape Retrieval Methods on Macromolecular Surfaces: An Application of Computer Vision Methods in Structural Bioinformatics | |
12 | 15:45 - 16:00 | GELLY Jean-Christophe | Flexible protein structural alignment for non trivial comparisons | |
13 | 16:00 - 16:15 | Flash posters - GGMM #1 (Session A - Running-order) | ||
14 | 16:15 - 17:00 | Poster session & Coffee break | ||
15 | ||||
16 | Session #2 : Simulation of biosystems | |||
17 | 17:00 - 17:45 | DE RUYCK Jérôme | How can oncoprotein Ets-1 interact with DNA repair enzyme PARP-1? A molecular modelling approach to design cancer progression inhibitors | |
18 | 17:45 - 18:00 | BLANC Florian | Mechanism and energetics of proton-powered c-ring rotation in mitochondrial ATP synthase | |
19 | 18:00 - 18:15 | FAGNEN Charline | PHF6 aggregation process responsible for Alzheimer’s disease investigated by molecular dynamics | |
20 | 18:15 - 18:30 | BARTOCCI Alessio | Identification of allosteric modulatory sites in the Glycine receptor by coarse-grained and atomistic Molecular Dynamics simulations | |
21 | 18:30 - 18:45 | GHOULA Mariem | Molecular Dynamics Simulations reveal the conformational changes and the allosteric behavior in the human Insulin Degrading Enzyme | |
22 | 18:45 - 19:00 | BELLAICHE Adam | Does temperature contribute to enhance the aggregation risk of antibodies? A molecular dynamics study on a representative biodrug | |
23 | 19:00 - | Dinner | ||
24 | ||||
25 | Thursday, 30 September 2021 | |||
26 | Session #3 : Methodological developments | |||
27 | 08:45 - 09:00 | ARAUJO-ROCHA Mario | Towards a theory-driven design of a DNA-based aptasensor | |
28 | 09:00 - 09:15 | AUFFINGER Pascal | Revealing Short-Range Imbalances in the AMBER Lennard-Jones potential for Sugar...Base Lone-pair ... Pi contacts in Nucleic Acids | |
29 | 09:15 - 10:00 | BARBE Sophie | Computational Protein Design | |
30 | 10:00 - 10:15 | Flash posters - GGMM #2 (Session B - Running-order) | ||
31 | 10:15 - 11:00 | Poster session & Coffee break | ||
32 | 11:00 - 11:15 | BOUCHIBA Younes | Computational Design of miniprotein binders | |
33 | 11:15 - 11:30 | TUBIANA Thibault | Mapping amino acids at protein-membrane interfaces to update the current membrane binding model | |
34 | 11:30 - 11:45 | MILAN-RODRIGUEZ Paula | Amphipathic helix folding in membranes: Markov State Models to decipher the mechanism | |
35 | 11:45 - 14:00 | Opening of "Journées SFCI" & Lunch break | ||
36 | ||||
37 | Session #4 : Integrative modeling | |||
38 | 14:00 - 14:45 | MITEVA Maria | Integrated Mechanistic and Machine Learning Approach to predict Inhibitors of Drug Metabolizing Enzymes | |
39 | 14:45 - 15:00 | Flash posters - SFCI #1 (Session C - Running-order) | ||
40 | 15:00 - 15:15 | KHAKZAD Hamed | Integrative structural biology revealed how GAS M1 protein inhibits the IgG1 Fc-receptor binding site | |
41 | 15:15 - 15:30 | ZABOLOTNA Yuliana | ChemSpace Atlas: empowering ultra-large library exploration | |
42 | 15:30 - 15:45 | ALFERKH Lina | Biasing RNA coarse-grained folding simulations with Small-Angle X-ray Scattering (SAXS) data | |
43 | 15:45 - 16:00 | DUDAS Balint | Insights into the transport mechanism of BCRP through Molecular Dynamics with excited Normal Modes simulations | |
44 | 16:00 - 16:15 | SACQUIN-MORA Sophie | Investigating the interaction of enzymes with functionalized surfaces: Lessons from multiscale modeling approaches | |
45 | 16:15 - 16:45 | Flash posters - SFCI #2 & PV (Session D - Running-order) | ||
46 | 16:45 - 17:30 | Poster session & Coffee break | ||
47 | ||||
48 | Session #5 : Data-driven drug discovery | |||
49 | 17:30 - 18:15 | DETROYER Ann | The rise of in silico methods in Cosmetic Safety Assessment : an industry perspective | |
50 | 18:15 - 18:30 | BENKAIDALI Lydia | A machine learning model of CYP3A4 ligand selectivity based on geometric modeling of active site access channels | |
51 | 18:30 - 18:45 | EGUIDA Merveille | Focused Library Design via Fragment-Bound Subpocket Alignment and Deep Generative Linking: A Proof-of-Concept for CDK8 Inhibitors | |
52 | 18:45 - 19:00 | GHEERAERT Aria | Investigating conformational changes between perturbed molecular dynamics: a network approach | |
53 | 19:00 - 19:30 | Break | ||
54 | 19:30 - | Extra dinner | ||
55 | ||||
56 | Friday, 1 October 2021 | |||
57 | 09:00 - 09:15 | HOFFMANN Brice | Structure-guided de novo drug design using deep generative modeling, a case study | |
58 | 09:15 - 09:30 | HLADIS Matej | Representation learning to overcome scarce data in machine learning. Application to chemosensory receptors | |
59 | ||||
60 | Session #6 : Current topics in chemoinformatics | |||
61 | 09:30 - 10:15 | HORVATH Dragos | Big Data Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry | |
62 | 10:15 - 10:45 | Coffee break | ||
63 | 10:45 - 11:00 | PEYRAT Gautier | Application of Frags2Drugs for the fragment-based drug design of macrocyclic kinase inhibitors | |
64 | 11:00 - 11:15 | REHIOUI Hajar | Improving SAR analysis via pharmacophoric feature selection and feature transformation | |
65 | 11:15 - 11:30 | SELLAMI Asma | Predicting potential endocrine disrupting chemicals binding to Estrogen receptor α using a combination of structure based and ligand based in silico methods | |
66 | 11:30 - 11:45 | TELLES de SOUZA Paulo | Drug Design with Martini 3 Coarse-Grained Model | |
67 | 11:45 - 12:00 | TURK Joseph-André | Understanding Structure-Activity Relationship With Interpretability Methods for Molecular Activity and Chemical Property Prediction | |
68 | 12:00 - 12:20 | GGMM award conference - QUIGNOT Chloé | ||
69 | 12:20 - 12:40 | SFCi award conference - TRAN NGUYEN Viet Khoa | ||
70 | 12:40 - 12:50 | Poster awards & Closing | ||
71 | 12:50 - 14:00 | Lunchbox & General assemblies : GGMM, SFCI, GDR BigDataChim |