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...

We also have free energy calculation (pKa, relative binding, thermal stability). They all pointed out that ECC is better. chemrxiv.org/engage/chemr...