Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION  (2025)

Multi-objective evolutionary strategy for improving semiempirical Hamiltonians in the study of enzymatic reactions at the QM/MM level of theory

Velázquez-Libera, José Luís; Recabarren, Rodrigo; Vöhringer-Martinez, Esteban; Salgueiro, Yamisleydi; Ruiz-Pernía, J. Javier; Caballero, Julio; Tuñón, Iñaki