High-performance analysis of biomolecular containers to measure small-molecule transport, transbilayer lipid diffusion, and protein cavities
A. J. Bryer, J. A. Hadden, J. E. Stone, J. R. Perilla
The paper introduces a 3D ray casting method to classify space inside and outside biomolecular containers, enabling efficient analysis of small-molecule transport, lipid diffusion, and protein cavities in molecular dynamics simulations.
bioRxiv · Jul 13, 2019Biophysics