2 papers
physics.chem-ph2023
Lambda-ABF: Simplified, Portable, Accurate and Cost-effective Alchemical Free Energy Computations
Louis Lagardère, Lise Maurin, Olivier Adjoua +4
We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunc…
physics.chem-ph2021
Building intuition for binding free energy calculations: bound state definition, restraints, and symmetry
Elise Duboué-Dijon, Jérôme Hénin
The theory behind computation of absolute binding free energies using explicit-solvent molecular simulations is well-established, yet somewhat complex, with counter-intuitive aspec…