The Molecular Simulation Group

ATP hydrolysis

ATP is called the molecular energy currency of the cell, because the free energy released upon ATP hydrolysis is used to power numerous cellular processes. We investigate the molecular mechanisms and thermodynamics underlying this intricate phenomenon using QM/MM simulations. In particular, we aim at understanding how exactly ATP-binding cassette (ABC) transporters convert the chemical energy that is stored in ATP into conformational transitions, which ultimately lead to the translocation of transport substrate molecules across biological membranes.


Snapshot from QM/MM molecular dynamics simulation of the ABC transporter BtuCD.