3 papers
nucl-th2026
Fast Monte Carlo calculation of multiple scattering in resonant neutron capture
R. M. Djilkibaev
A fast Monte Carlo code has been developed to calculate multiple neutron scattering in a sample. Good agreement with an independent Monte Carlo calculation using SAMMY is obtained…
cond-mat.soft2026
Molecular signatures of pressure-induced phase transitions in a lipid bilayer
Yanna Gautier, Guillaume Stirnemann, Jérôme Hénin
Understanding how lipid bilayers respond to pressure is essential for interpreting the coupling between membrane proteins and their native environments. Here, we use all-atom molec…
physics.chem-ph2025
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations
Narjes Ansari, Félix Aviat, Jérôme Hénin +2
Relative Binding Free Energy (RBFE) calculations are a cornerstone of rational hit-to-lead and lead optimization in modern drug discovery. However, the high computational cost and…