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

Velazquez-Libera, Jose Luis; Recabarren, Rodrigo; Vohringer-Martinez, Esteban; Salgueiro, Yamisleydi; Ruiz-Pernia, J. Javier; Caballero, Julio; Tunon, Inaki