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)

Atomistic insight into sequence-directed DNA bending and minicircle formation propensity in the absence and presence of phased A-tracts. - Alberto Mills; Federico Gago (J. Comput. Aided Mol. Des., 2020)

Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H1. - Almudena Perona; M. Piedad Ros; Alberto Mills; Antonio Morreale; Federico Gago (J. Comput. Aided Mol. Des., 2020)

Insight into the sequence-specific elements leading to increased DNA bending and ligase-mediated circularization propensity by antitumor trabectedin. - Alberto Mills; Federico Gago (J. Comput. Aided Mol. Des., 2021)