Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach. - Wijitra Meelua; Julianna Oláh; Jitrayut Jitonnom (J. Comput. Aided Mol. Des., 2022)

Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1-OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1. - Wijitra Meelua; Tanchanok Wanjai; Natechanok Thinkumrob; Ran Friedman; Jitrayut Jitonnom (J. Chem. Inf. Model., 2023)