Date: 13 October 2026

Time: 15:00 CET

Registration

Abstract

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.

Presenter

Carter J. Wilson

Carter J. Wilson is a postdoctoral researcher in the Computational Biomolecular Dynamics group at the MPI-NAT in Göttingen, where he also completed his PhD. His work focuses on developing free-energy methods, with applications to membrane proteins and amyloid fibrils.

X: @wilsonjcarter

GitHub: wilsonjcarter