Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo

Gill, Samuel C ; Lim, Nathan M ; Grinaway, Patrick B ; Rustenburg, Ariën S ; Fass, Josh ; Ross, Gregory A ; Chodera, John D ; Mobley, David L

The journal of physical chemistry. B, 2018-05, Vol.122 (21), p.5579-5598 [Periódico revisado por pares]

United States: American Chemical Society

Texto completo disponível