AQTIVATE Conference

QM/MM MD simulations of proton-coupled transporters

2 Oct 2026, 10:15

30m

Sun Hall Hotel

Invited talk Invited

Speaker

Paolo Carloni (Forschungszentrum Jülich GmbH)

Description

We will discuss some recent applications of our massively parallel QM/MM code MiMiC, developed within a consortium of european university. We will focus on transporters which exploit proton gradients across the membrane to transport organic molecules.
We will close with a perspective of using data science approaches to develop potentials and calculate accurate free energies using QM/MM MD data.