Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs — Deping Wang (2001) | RDL Network
Monte Carlo/free energy perturbation (MC/FEP) calculations were used to evaluate the binding free energy change for HIV-RT/inhibitor complexes upon L100I mutation. Inhibitor size and flexibility adjacent to hydrogen-bonding sites are evident as important considerations for antiviral drug design.
Marilyn B. Kroeger Smith, Lenea H. Rader, Amanda M. Franklin, Emily V. Taylor, Katie D. Smith, Richard H. Smith, Julian Tirado‐Rives, William L. Jorgensen
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