12:00
13:00
14:00
15:00
16:00
17:00
18:00
19:00
20:00
21:00
22:00
›12:00 (2h10)
12:00 - 14:10 (2h10)
Accueil
Accueil des participants dans le hall de la faculté & pause café entre 13h et 14h10 (forum)
14:10 - 14:30 (20min)
Ouverture
Amphi 250B
Organisateurs
14:30 - 15:55 (1h25)
Session 1A
Amphi 250B
Sophie Sacquin-Mora
› (R)evolution(s) in Molecular Modeling: What Lies Ahead?
- Marc Baaden, Laboratoire de biochimie théorique [Paris]
14:30-15:10 (40min)
› Exploring the epigenetic regulation of DNA compaction with all-atom MD simulations
- Emmanuelle Bignon, Laboratoire de Physique et Chimie Théoriques
15:10-15:40 (30min)
› Unravelling RNA chemical reactivity: Multiscale simulation and calculation of SHAPE probe/RNA interactions for better insight into experimental results
- Cécilia Hognon, Laboratoire Cibles Thérapeutique et Conception du médicament
15:40-15:55 (15min)
15:55 - 16:25 (30min)
Pause café
Forum
16:25 - 18:20 (1h55)
Session 1B
Amphi 250B
Jana Sopkova
› Absorption in Al13 cluster using Real-Time TDDFT: transitions involving the continuum
- Rajarshi Sinha-Roy, Universite Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, UMR5306, F-69100, Villeurbanne, France
16:25-16:55 (30min)
› How does divalent ions content in the outer membrane of Gram-negative bacteria affect its properties?
- Timothée Rivel, Central European Institute of Technology [Brno]
16:55-17:10 (15min)
› Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition
- Baptiste Etcheverry, Institut de Chimie Physique
17:10-17:25 (15min)
› Modeling the effects of photo-activated drugs in a biological membrane model by molecular dynamics simulations
- Anastasiia Delova, Université Paris Cité et CNRS, ITODYS
17:25-17:40 (15min)
› Studies of ion channel activation and modulation via computer simulation
- Carmen Domene, Department of Chemistry
17:40-18:20 (40min)
18:20 - 18:40 (20min)
Sponsor SCM
Amphi 250B
› Modeling materials with machine learning potentials, and how to fine-tune them with active learning
- Fedor Goumans, Software for Chemistry & Materials, De Boelelaan 1083, 1081 HV Amsterdam
18:20-18:40 (20min)
18:40 - 19:20 (40min)
AG ThéMoSiA
Amphi 250B
20:00 - 22:00 (2h)
Cocktail de Bienvenue
Historial Jeanne D'Arc
