Paper Citing NAMD - Abstract
Hilder, Tamsyn A.; Ridone, Pietro; Nakayama, Yoshitaka; Martinac, Boris; Chung, Shin-Ho
Binding of fullerenes and nanotubes to MscL
SCIENTIFIC REPORTS, 4 Art. No. 5609, JUL 17 2014
Multi-drug resistance is becoming an increasing problem in the treatment of bacterial infections and diseases. The mechanosensitive channel of large conductance (MscL) is highly conserved among prokaryotes. Evidence suggests that a pharmacological agent that can affect the gating of, or block the current through, MscL has significant potential as a new class of antimicrobial compound capable of targeting a range of pathogenic bacteria with minimal side-effects to infected patients. Using molecular dynamics we examine the binding of fullerenes and nanotubes to MscL and demonstrate that both are stable within the MscL pore. We predict that fullerenes will attenuate the flow of ions through MscL by reducing the pore volume available to water and ions, but nanotubes will prevent pore closure resulting in a permanently open pore. Moreover, we confirm experimentally that it is possible to attenuate the flow of ions through MscL using a C-60-gamma cyclodextrin complex.
