Our new FEP sampling engine GrandFEP is now on GitHub and Chemrxvi. We implemented GCMC, Water-Swap MC, REST2, and terminal-flip MC in OpenMM. Github github.com/deGrootLab/G... Chemrxiv doi.org/10.26434/che...

Come to my talk on ACS Fall 2025 about K+ channel ECC force field on 19 Aug😏 We also have our new developed GCMC FEP with benchmark.😉 #acsfall2025

I have a poster at CCPBioSim presenting our new development on GCMC RBFE. See you in Southampton. #CCPBioSim

My talk on ACS FALL this August

Our K+ channel force field paper is now online on PNAS www.pnas.org/doi/epub/10.... It has been a great time working with @reinierdevries.bsky.social @wojciechkopec.bsky.social , Bert de Groot here at @mpi-nat.bsky.social @compbiophys.bsky.social

BPS 2025 will be in 2 days

MD simulations of K+ ions permeation through the MthK potassium channel, done at +150 mV. We developed and applied optimized ion parameters within the Electronic Continuum Correction (ECC) framework. The simulated current quantitatively matches the experimental one. www.biorxiv.org/content/10.1...