Catalysis on the coastline: Theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole. - Gregori Ujaque; Dean J. Tantillo; Yunfeng Hu; Kendall N. Houk; Kinya Hotta; Donald Hilvert (J. Comput. Chem., 2003)

QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface. - Hugo R. R. Santos; Gregori Ujaque; Maria João Ramos; José A. N. F. Gomes (J. Comput. Chem., 2006)

GARLEEK: Adding an extra flavor to ONIOM. - Jaime Rodríguez-Guerra Pedregal; Ignacio Funes-Ardoiz; Giuseppe Sciortino; José-Emilio Sánchez-Aparicio; Gregori Ujaque; Agustí Lledós; Jean-Didier Maréchal; Feliu Maseras (J. Comput. Chem., 2019)

Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12- Supramolecular Organometallic Cage. - Gantulga Norjmaa; Pietro Vidossich; Jean-Didier Maréchal; Gregori Ujaque (J. Chem. Inf. Model., 2021)