A thermodynamic cycle to predict the competitive inhibition outcomes of an evolving enzyme
Ebru Çetin, Haleh Abdizadeh, Ali Rana Atılgan, Canan Atılgan
This study uses thermodynamic cycles and FEP simulations to predict the effects of resistance mutations on DHFR's competitive inhibition with TMP, revealing structural and dynamical impacts on enzyme function.
Journal of Chemical Theory and Computation · Apr 23, 2025Peer-reviewedBiophysics