Bioexcel webinar: Extending GROMACS/pmx from mutations to protein covalent chemistry

Date: October 13th, 2026, 15:00 CEST / 16:00 EEST

Many biological processes are regulated by changes in protein covalent chemistry, from protonation and disulfide formation to post-translational modification. In this webinar, we will present our past and present work extending alchemical free-energy calculations in GROMACS/pmx to quantify the thermodynamic consequences of these changes. After a brief introduction to free-energy methods, we will discuss our ongoing work toward a general framework for covalent protein modifications and highlight some applications to biological questions including pH-dependent gating of aquaporins and modification-driven changes in amyloid fibril stability.

Speakers: Carter J. Wilson

Duration: 1 Hour

Webinar will be hosted on ZOOM (install the latest Zoom application before the webinar)