Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B. - Pedro A. Sánchez-Murcia; Álvaro Cortés Cabrera; Federico Gago (J. Comput. Aided Mol. Des., 2017)

Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule. - Pedro A. Sánchez-Murcia; Alberto Mills; Álvaro Cortés Cabrera; Federico Gago (J. Comput. Aided Mol. Des., 2019)

Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning. - Daniel Platero-Rochart; Tatyana Krivobokova; Michael Gastegger; Gilbert Reibnegger; Pedro A. Sánchez-Murcia (J. Chem. Inf. Model., 2023)

Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation. - David Ferro-Costas; Pedro A. Sánchez-Murcia; Antonio Fernández-Ramos (J. Chem. Inf. Model., 2024)

Digging out the Molecular Connections between the Catalytic Mechanism of Human Lysosomal α-Mannosidase and Its Pathophysiology. - Bruno Di Geronimo; Spela Mandl; Santiago Alonso-Gil; Bojan Zagrovic; Gilbert Reibnegger; Christoph Nusshold; Pedro A. Sánchez-Murcia (J. Chem. Inf. Model., 2025)