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)