A versatile AMBER-Gaussian QM/MM interface through PUPIL. - Juan Torras; Gustavo de M. Seabra; Erik Deumens; Samuel B. Trickey; Adrian E. Roitberg (J. Comput. Chem., 2008)

Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation". - Benjamin P. Roberts; Gustavo de M. Seabra; Adrian E. Roitberg; Kenneth M. Merz Jr.; Erik Deumens; Juan Torras; Samuel B. Trickey (J. Comput. Chem., 2012)

Molecular Dynamics Simulations Reveal a Novel Mechanism for ATP Inhibition of Insulin Degrading Enzyme. - Carlos H. B. da Cruz; Gustavo de M. Seabra (J. Chem. Inf. Model., 2014)

QM/MM Simulations of Amyloid-β 42 Degradation by IDE in the Presence and Absence of ATP. - Carlos H. B. da Cruz; Gustavo de M. Seabra (J. Chem. Inf. Model., 2015)

Diversity and Chemical Library Networks of Large Data Sets. - Timothy B. Dunn; Gustavo de M. Seabra; Taewon David Kim; K. Eurídice Juárez-Mercado; Chenglong Li; José L. Medina-Franco; Ramón Alain Miranda-Quintana (J. Chem. Inf. Model., 2022)

Morphological profiling for drug discovery in the era of deep learning. - Qiaosi Tang; Ranjala Ratnayake; Gustavo de M. Seabra; Zhe Jiang 001; Ruogu Fang; Lina Cui; Yousong Ding; Tamer Kahveci; Jiang Bian 001; Chenglong Li; Hendrik Luesch; Yanjun Li 005 (Briefings Bioinform., 2024)

DecoyDB: A Dataset for Graph Contrastive Learning in Protein-Ligand Binding Affinity Prediction. - Yupu Zhang; Zelin Xu 001; Tingsong Xiao; Gustavo de M. Seabra; Yanjun Li 005; Chenglong Li; Zhe Jiang 001 (CoRR, 2025)