Chenggong惠成功 @chenggonghui.bsky.social · 16/06/2026My JCTC on RBFE (water) enhanced sampling is now online pubs.acs.org/doi/10.1021/... 010
Chenggong惠成功 @chenggonghui.bsky.social · 30/03/2026Our 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... 095
Chenggong惠成功 @chenggonghui.bsky.social · 17/08/2025Come 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 043
Chenggong惠成功 @chenggonghui.bsky.social · 13/07/2025I have a poster at CCPBioSim presenting our new development on GCMC RBFE. See you in Southampton. #CCPBioSim 030
Chenggong惠成功 @chenggonghui.bsky.social · 20/05/2025Our 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 0114
Reposted by Chenggong惠成功Wojciech Kopec @wojciechkopec.bsky.social · 21/11/2024MD 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... 410617
Chenggong惠成功 @chenggonghui.bsky.social · 24/11/2024We also have free energy calculation (pKa, relative binding, thermal stability). They all pointed out that ECC is better. chemrxiv.org/engage/chemr...chemrxiv.orgCysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterizationGiven the growing interest in designing targeted covalent inhibitors, methods for rapidly and accurately probing pKas—and, by extension, the reactivities—of target cysteines is highly desirable. Compl... 010
