GGMM-SFCI 2021


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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
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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
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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
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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
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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
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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
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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
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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