Event header image

BioExcel Webinar: Cryo-EM structure refinement with density-guided simulations in GROMACS

4.3.2025 15:00 +01:00 CET - 4.3.2025 16:00 +01:00 CET

Online

BioExcel, the leading European Centre of Excellence for computational biomolecular research, aims to support Life Science academic and industrial researchers in the effective use of HPC biomolecular software and continues BioExcel’s webinar series with its top experts in biomolecular modelling and simulations tools. Welcome!

Date:  March 4th, 2025
Time:  15:00 CEST (Central European Summer Time) UTC/GMT + 2h
   16:00 EEST (Eastern European Summer Time) UTC/GMT + 3 h
   Please do not forget to take into consideration the different time zones of joining the webinar!
Duration:  1 hour
Tool:  ZOOM (install the latest Zoom application before the webinar via https://zoom.us/download)

Webinar: Cryo-EM structure refinement with density-guided simulations in GROMACS

Refinement of an initial atomistic model into a target density map is one of the key steps in cryo-EM structure reconstruction. Density-guided molecular dynamics is a widely used approach for this purpose, helping to balance physical plausibility of the model and fitting scores. In this webinar, I will provide an introduction to the density fitting functionality in GROMACS, demonstrate you a basic use-case example, and discuss available settings. I will also share density fitting results for several diverse protein systems.
A short biography:
Tatiana Shugaeva is a PhD student in Erik Lindahl's group at KTH Royal Institute of Technology, Stockholm. She is involved in developing cryo-EM structure refinement methodologies using density-guided molecular dynamics simulations. Her research is also focused on the molecular mechanisms underlying the function of pentameric ligand-gated ion channels. In 2020–2022 Tatiana studied F-type bacterial ATP synthases in Boris Feniouk's group at Lomonosov Moscow State University. At the same time, she contributed to projects at BIOCAD, a pharmaceutical company, where she worked on improving antibody affinity and modelled AAV capsid structures for gene therapy applications.

Registration

Please register below! You will then receive a confirmation email.

REGISTER HERE

Event time

Starts:   4.3.2025 15:00 +01:00 CET
Ends:   4.3.2025 16:00 +01:00 CET

Event location

Online


Organizer

For general enquiries, please contact: info@bioexcel.eu

For registration related issues: event-support@csc.fi