Atelier de Modélisation des Molécules d’Intérêt Biologique de Paris-Saclay

9:00 - 9:30 (30min)

Café de bienvenu

9:30 - 9:45 (15min)

Introduction

9:45 - 10:05 (20min)

AI-Driven Computational Insights into KV10.1 Channels in Breast Cancer: Electrophysiological Mechanisms, Machine Learning Analysis, and Therapeutic Prospects

C. Mahapatra

10:05 - 10:25 (20min)

Cross-Genotype Comparison of HEV pORF1 Domain Architecture: Insights from AlphaFold Modeling

T. Tubiana

10:25 - 10:45 (20min)

The opportunities and limitations of AlphaFold to model allosteric proteins: A case study on P2X receptors

A. Taly

10:45 - 11:15 (30min)

Pause café et posters

11:15 - 11:45 (30min)

Peut-on tenir compte de la membrane dans le calcul des modes normaux d'une protéine membranaire ?

L. Mouawad

11:45 - 12:05 (20min)

High-Pressure Response of the Coupled Dynamics of Lipids and Membrane Protein in Infinite Bilayer and Nanodisc

Y. Gautier

12:05 - 12:25 (20min)

Challenging protein/lipid foce fields: binding of the cell penetrating peptide penetratin on lipid membranes of different composition

M. Zygadlo

12:25 - 12:45 (20min)

Experimental and computational study of the protein-membrane interaction of the proposed N-terminal HEV ORF1 domain MetY

G. Vanegas Arias

12:45 - 14:10 (1h25)

Déjeuner et posters

14:10 - 14:30 (20min)

Exploring conformational features on protein cages by computational simulations

D. Gauto

14:30 - 14:50 (20min)

Molecular mechanism of latent allostery in DHFR

P. Guénon

14:50 - 15:10 (20min)

Disorder characterisation of an intrinsically disordered protein (IDP), human endosulfatase 2 (HSULF2)

J. Tao

15:10 - 15:30 (20min)

Des3PI: a Computational Fragment-based Approach to Design Peptides Targeting Protein-Protein Interactions

M. Delaunay

15:30 - 16:00 (30min)

Pause café et posters

16:00 - 16:20 (20min)

Statistical Molecular Interaction Fields for protein and RNA binding pockets' characterization

D. Barquero Morera

16:20 - 16:40 (20min)

Structural biology of single-stranded, positive-sense RNA viruses using AlphaFold: Enter RNA

S. Bressanelli

16:40 - 17:00 (20min)

Molecular modeling of the intrinsically disordered protein TDP43 interacting with RNA GU6

Z. Feng

17:00 - 17:20 (20min)

Coarse-grained molecular dynamics simulation of liquid-liquid phase separation of intrinsically disordered proteins

Y. Jiang

17:20 - 17:30 (10min)

Conclusion

Programme