Researchers at the Lawrence Livermore National Laboratory (LLNL) announced this week that they have developed a new simulation for drug-membrane permeability, increasing the production speed for nerve agent treatments.
By using in-house supercomputers, LLNL researchers are simulating the energy requirements for candidate drug molecules to permeate cell membranes. By doing this, weeks of compound testing can be shaved off by determining in advance how readily a compound will enter cells to perform a specific activity.
“Instead of having one [drug molecule] starting from one side of the membrane, you have it starting at a hundred different points through the membrane,” Timothy Carpenter, a staff scientist at LLNL’s Biochemical and Biophysical Systems Group, said.
The simulation imposes an artificial force of varying degrees on the molecule to keep it in place. Then, measurements are taken for the degree of fluctuations and movement of the molecules at each position. Researchers can then obtain the related energy levels and stitch data points together, generating a progressive energy profile.
The LLNL team will present their work at the Biophysical Society’s 60th annual meeting in Los Angeles, where they’ll be focused on developing more permeable oxide-based compounds that can act as treatments for such nerve agents as sarin gas.