The 3rd Annual Danish Workshop on Advanced Molecular Simulation is a 2-day meeting to be held at AIAS, Aarhus University. We will bring together experts in molecular simulations of biological macromolecules.

The meeting is aimed towards researchers who have already had experience of performing biomolecular simulation.

CONFIRMED SPEAKERS:

• Ilpo Vattulainen
• Lucie Delemotte
• Matteo Degiacomi
• Mohsen Sadeghi
• Weria Pezeshkian

All attendees are asked to contribute with an abstract. To be considered for an oral presentation, please submit your abstract by 7 November.

The conference dinner will be held on 9 December at Den Gamle By and is included in the conference fee.

The registration fee for the conference is 600kr.

Registration: 3rd Annual Danish Workshop on Advanced Molecular Simulation

Programme, Day 1

08:30-09:00 Registration, coffee, poster set-up

09:00-09:15 Introduction

09:15-10:00 Mohsen Sadeghi, Zuse Institut, Berlin. Computational biology at the mesoscale: From membrane mechanics to cellular dynamics

10:00-10:20 Beatrice Geiger, NBI, KU. Membrane necks’ split personality: the nuclear envelope under osmotic pressure 

10:20-10:40 Adria Bravo Vidal, NBI, KU. Multi-body fluctuation-induced forces between membrane proteins: insights from mesoscale simulations

10:40-11:10 Coffee break 

11:10-11:55 Weria Pezeshkian, NBI, KU Multiscale simulation of biomembranes: Bridging the gap between simple models and complex reality

11:55-12:15 Amanda Dyrholm Stange, AU. Toward a design framework for chemically modified RNA: Integrating cryo-EM, functional assays, and molecular dynamics 

12:15-12:35 Darian Yang, KU. Driving MD sampling with dynamic experimental data for active refinement of conformational ensembles

12:35-13:15 Lunch

13:15-14:30 Poster session 1

14:30-15:00 Coffee

15:00-15:45 Matteo Degiacomi, University of Edinburgh. Learning (from) protein dynamics 

15:45-16:05 Lorena Zuzic, AU. CHARMM and Amber force fields produce different outcomes in MD simulations of multicomponent systems    

16:05-16:25 Isabell Lindahl, NBI, KU. Who induces what? Exploring membrane curvature generation and sensing of mitochondrial membrane proteins using coarse-grained MD

18:15           Conference dinner at Den Gamle By

Programme, Day 2

08:30-09:00 Coffee, arrival

09:00-09:20 Lasse Messell Desdorf, AU. Binding mechanism of NBCn2

09:20-09:40 Luise Jacobsen, SDU. A novel model for proton transport mediated by Uncoupling Protein 1

09:40-10:25 Lucie Delemotte, SciLifeLab, Stockholm. Voltage-gated ion channel activation and gating: insights from a family-wide molecular dynamics investigation  

10:25-10:55 Coffee break

10:55-11:40 Ilpo Vattulainen, University of Helsinki, Cell membrane structures as barriers and operating environments for biological functions

11:40-12:00 King Ifashe, University of Oxford. Molecular dynamics reveal conformational restriction eliminates cross-reactivity in engineered therapeutic T-Cell receptors

12:00-12:20 Ali Asghar Hakami Zanjani, SDU. Quantifying membrane geometry in molecular dynamics simulations 

12:20-13:00 Lunch

13:00-14:00 Poster session 2

14:00-14:20 Daria Gusew, KU. Modeling chemical exchange dynamics in proteins using molecular dynamics simulations and NMR relaxation

14:20-14:40 Fabian Schuhmann, NBI, KU. TS2CG 2.0 — the membrane builder 

14:40-15:00 Hassan Ghermezcheshme, SDU. Realistic modeling of PET nanoplastics for interactions with a model lipid membrane

15:00-16:00 Coffee and concluding remarks

Download full programme    

Co-organisers:
Anna Duncan, Department of Chemistry, Aarhus University
Weria Pezeshkian, Niels Bohr Institute, University of Copenhagen

If you have any questions please contact the co-organisers at: anna.duncan@chem.au.dk and weria.pezeshkian@nbi.ku.dk

Venue:
AIAS, Høegh Guldbergs Gade 6B, DK- 8000 Aarhus C