Julien Michel

This study uses molecular dynamics simulations to show that the π-conformation of PKD2 supports ion conduction, challenging the previous model that the α-conformation is the conductive state.

This study compares ABFE and MSM methods for calculating binding free energies of a small molecule to an IDP, finding that MSM provides more consistent results.

The paper evaluates setup protocols for alchemical free energy calculations on ACK1 inhibitors, finding that manual placement of a bridging water molecule significantly improves accuracy.

This study uses MD simulations to show that catalytic impairment in CypA mutants is linked to faster nano-microsecond motions of Phe113, challenging the role of millisecond-scale conformational changes in allosteric effects.