Simon Lichtinger

Out just now in @eLife: MD simulations combined with transport assays to study energy and substrate coupling in the mechanism of the mammalian peptide transporter PepT2. Work with Jo Parker, @inwardopen and @philbiggin . doi.org/10.7554/eLife.…

Very excited to share a pre-print of my latest work on the alternating access mechanism of peptide transporters with @philbiggin and @inwardopen ! biorxiv.org/cgi/content/sh… Will be a talk and poster about this at @BiophysicalSoc annual meeting next week, so see you there!

First paper from my PhD out today in @JCIM_JCTC , working with @philbiggin ! We show the extent to which hysteresis can affect umbrella sampling from steered MD, and how our simple MEMENTO method can help alleviate the problem pubs.acs.org/doi/10.1021/ac…

@ChemicalScience @philbiggin MEMENTO works by given reasonable conformations for morphing intermediates - we use the modeller as a backend here. So if would work for any system that can be handled by this, mostly that would be single protein simulation boxes at this stage

@LichtingerSimon @philbiggin Lovely work! Hysteresis is often a problem in a range of different simulation techniques. Could MEMENTO be extended to other systems, perhaps on smaller and larger scales?

Have a look at my #RSCPoster, describing our new MEMENTO method to tackle history dependence in conformational sampling with @philbiggin! #RSCPhys biorxiv.org/content/10.110…

@HodgesCat The idea is general to any protein that can be run in MD. Our PyMEMENTO implementation works for single chains or oligomers where loops don't cross during conformational change, membrane proteins, and ligands if the ligand can be assumed to be static across conformations

@LichtingerSimon Thanks so much for your great #RSCPosterPitch, really clear explanation of the scientific reasons behind your research! How widely applicable is MEMENTO across different protein systems?

New episode of my podcast ‘the science ramble’ out today! How do corals change their movements depending on the environment, and how might that affect coral reefs? spotifyanchor-web.app.link/e/Kic0TBZCMtb

Just released a new episode of my podcast "the science ramble", on the use of psychedelic drugs to treat mental illness. Have a listen here: anchor.fm/the-science-ra…