Force Fields and Simulation Engines: Lessons Learned from Porting Amber ff14SB and ff19SB to GROMACS
Vedran Miletić, Miłosz Wieczór, C. Simmerling et al.
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Jul 2026
Benchmarking Docking Protocols on Predicting Alternative Binding Modes
Assessment of pose prediction methods when the bound structure of a reference ligand is known and the likely binding mode(s) of a related compound are needed, and this work focuses on cases where the new compound has multiple potential binding modes.
Ažbeta Kubincová, S. S. Çınaroğlu, Jianna Ongsioco et al.
· Journal of Chemical Informat... · 0 citations