To reveal the resistance mechanism of bacteria to b-lactam antibiotics due to the existence of NDM-1, an indispensable knowledge is of the 3D (three-dimensional) structure of NDM-1. Since so far no 3D structure whatsoever has been determined by experiments for NDM-1, we have to resort to the approach of structural bioinformatics [7] . Recently, growing evidences have indicated that various tools in structural bioinformatics, such as homology modeling [8, 9, 10, 11, 12, 13, 14, 15, 16] , molecular docking [17, 18, 19, 20, 21, 22] , as well as molecular dynamics simulations [23, 24, 25, 26, 27, 28, 29, 30, 31] , can timely provide very useful information and insights for biomedical science and drug development and hence are quite rewarding [14, 22, 29, 32, 33, 34, 35, 36, 37, 38, 39] . In view of this, the present study was initiated in an attempt to develop a homology model for NDM-1, based on which the molecular docking operations and molecular dynamics simulations were performed in hopes that the information thus obtained may provide useful insights or clues for designing new drugs to overcome the antibiotic resistance problem.