Using Molecular Simulations to Screen for Antibiotics with Enhanced Permeation Properties through Bacterial Pores

@inproceedings{Hajjar2010UsingMS,
  title={Using Molecular Simulations to Screen for Antibiotics with Enhanced Permeation Properties through Bacterial Pores},
  author={Eric Hajjar and Anil R. Kumar and Mahendran R. Kozhinjampara and Andrey N. Bessonov and Mathias Winterhalter and Paolo Ruggerone and Matteo Ceccarelli},
  year={2010}
}
Gram-negative bacteria are protected by an outer membrane and to function, antibiotics have to diffuse through outer membrane channels, or porins, such as OmpF. Previously, we revealed the complete permeation pathways of β-lactams antibiotics, such as ampicillin, using all atom accelerated molecular dynamic simulations and found remarkable agreement with experimental results(1). Here we follow the paradigm for selecting antibiotics with better permeation properties via computer simulations. In… CONTINUE READING