Computer modelling approach to simulate protein interactions
October 2022
The University of Kansas, Lawrence, USA
Advances in computational modelling have led to an increasing focus on larger biomolecular systems, up to the level of a cell. Protein interactions are a central component of cellular processes. Techniques for modelling protein interactions have been divided into two fields: protein docking (predicting the static structures of protein complexes) and molecular simulation (modelling the dynamics of protein association, for relatively short simulation times at atomic resolution). This study combined the two approaches to reach very long simulation times. The study makes the model more adequate for real cells, to explore cellular processes at atomic resolution. Thereby it helps to better understand molecular mechanisms of life and to use this knowledge to improve our ability to treat diseases.
Docking-based long timescale simulation of cell-size protein systems at atomic resolution
Ilya A. Vakser
Added on: 10-24-2022
[1] https://www.pnas.org/doi/10.1073/pnas.2210249119[2] https://www.drugtargetreview.com/news/105601/powerful-computer-modelling-approach-developed-to-simulate-cells/?utm_source=Email+marketing&utm_medium=email&utm_campaign=DTR+-+Industry+Insight+-+Thermo+Fisher+-+Informatics+-+14.10.2022&utm_term=Using+computational+modelling+to+gain+insights+into+flu+viruses&utm_content=https%3a%2f%2femails.drugtargetreview.com%2frussellpublishinglz%2f&gator_td=IUcSF6GWjJ6XMiIK0E97KpsRmIMCn%2f3gtYslFGn%2bECZbVO5xEN0hnuoDQucMncTwUCbpxQ9igcloo1zWJDmJwawBH9xJljYT25yFbhwBnH7foAwfmsv9lPb4%2bnhFzfQASJmGkBTLX43Ou2MFZqck8xGJ9ka%2bQZsR12tZBWVCv4%2bCV1mUM8L3DGV6R%2bk%2bOdJ1SOFjTih3Wk1yCVCpcIcRlMSDXv8X%2b89U4ekc2SsmwDReETvzp%2bMHcRO7wJtasBxsL5hfJOFa7vCtCtR0N6TT5Q%3d%3d
