New Publication from Dr. He (Agnes) Huang

Congratulations to Agnes on her first-author JCTC article! While in the Simmerling Lab, Agnes worked on a faster implementation of calculating the Solvent Accessible Surface Area for biomolecules simulated in an implicit solvent. She leveraged the numerous cores on the GPU to increase the speed of her algorithm. Check out Agnes new paper below and look out for this new code in Amber19. Soon you can be estimating the non-polar contribution in your simulations without a noticeable slow down in your implicit solvent calculations.

Fast Pairwise Approximation of Solvent Accessible Surface Area for Implicit Solvent Simulations of Proteins on CPUs and GPUs
Huang, He and Simmerling, Carlos, Journal of Chemical Theory and Computation 2018 14 (11), 5797-5814