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Title: Computational modeling of drug-resistant bacteria. Final report

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.
Authors:
 [1]
  1. Middle Tennessee State University
Publication Date:
OSTI Identifier:
1172320
Report Number(s):
DOE-MTSU--5094-10
TRN: US1500038
DOE Contract Number:
SC0005094
Resource Type:
Technical Report
Research Org:
Middle Tennessee State Univ., Murfreesboro, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Biological and Environmental Research (BER) (SC-23)
Country of Publication:
United States
Language:
English
Subject:
60 APPLIED LIFE SCIENCES; 74 ATOMIC AND MOLECULAR PHYSICS; 97 MATHEMATICS AND COMPUTING; 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,