Traversing the free-energy pathways of intricate biomolecular processes Enhanced simulation development and applications
G.Giubertoni, A. P. de Alba Ortíz, F. Bano et al.
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Open access
Jul 2026
SURFXsim: Free-Energy Simulations of Spin-Forbidden Events with a Spin-Gap Collective Variable
Spin-forbidden processes are central to catalysis, photochemistry, and transition-metal reactivity, yet their simulation remains challenging because the relevant transformations proceed between potential energy surfaces of different spin multiplicities and are frequently thermally activated rare events. Existing comput...
Ajmal Rahman Mullukkandy, B. Ensing, Carles Bo et al.
· Journal of Chemical Theory a... · 0 citations