2026
Advancing Medicinal Chemistry Through FMO: Sygnature's Platform.
Alexander Heifetz, Girinath G. Pillai, A. Cavalleri et al.
· Methods in molecular biology · 0 citations
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Open access
Jul 2026
Fully Automatable Relative Binding Free Energy Calculations with Enhanced Sampling Using FAST/MBAR
This work extends FAST to AFE calculations with and without enhanced sampling of a particular degree of freedom of interest (FAST/MBAR) and shows that enhanced sampling significantly increases the mobility of the targeted degree of freedom at the cost of reduced sampling efficiency over λ space.
Miroslav Suruzhon, Justina Ratkeviciute, Khaled Abdel-Maksoud et al.
· Journal of Chemical Theory a... · 0 citations