Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

  title={Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds},
  author={Christopher T. Lee and Jeffrey Comer and Conner Herndon and Nelson Leung and Anna Pavlova and Robert V. Swift and Chris Tung and Christopher N. Rowley and Rommie E. Amaro and Christophe Chipot and Yi Wang and James C. Gumbart},
  journal={Journal of chemical information and modeling},
  volume={56 4},
Predicting the rate of nonfacilitated permeation of solutes across lipid bilayers is important to drug design, toxicology, and signaling. These rates can be estimated using molecular dynamics simulations combined with the inhomogeneous solubility-diffusion model, which requires calculation of the potential of mean force and position-dependent diffusivity of the solute along the transmembrane axis. In this paper, we assess the efficiency and accuracy of several methods for the calculation of the… CONTINUE READING
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