Computational modeling of drug-resistant bacteria. Final report

MacDougall, Preston¹ 

[1] Middle Tennessee State University

关键词: MUTANTS;    BACTERIA;    BIOLOGICAL EVOLUTION;    PUBLIC HEALTH;    ANTIBIOTICS;    DESIGN;    ANL;    ORNL;    Computerized Simulation;    DETECTION;    COMPUTER CODES;    SPATIAL RESOLUTION;    NEUTRON DIFFRACTION;    X-RAY DIFFRACTION;    MONOCRYSTALS molecular modeling;    charge density analysis;    X-ray diffraction;    molecular visualization;    drug design;   

DOI  :  10.2172/1172320
RP-ID  :  DOE-MTSU--5094-10
PID  :  OSTI ID: 1172320
Others  :  TRN: US1500038

美国|英语

来源: SciTech Connect

【 摘 要 】

Initial proposal summary: The evolution of antibiotic-resistant mutants among bacteria (superbugs) is a persistent and growing threat to public health. In many ways, we are engaged in a war with these microorganisms, where the corresponding arms race involves chemical weapons and biological targets. Just as advances in microelectronics, imaging technology and feature recognition software have turned conventional munitions into smart bombs, the long-term objectives of this proposal are to develop highly effective antibiotics using next-generation biomolecular modeling capabilities in tandem with novel subatomic feature detection software. Using model compounds and targets, our design methodology will be validated with correspondingly ultra-high resolution structure-determination methods at premier DOE facilities (single-crystal X-ray diffraction at Argonne National Laboratory, and neutron diffraction at Oak Ridge National Laboratory). The objectives and accomplishments are summarized.