Molecular Dynamics Simulations Related to SARS-CoV-2 are a preliminary release of trajectory data obtained by our scientists from long simulations on our Anton 2 supercomputers.
Desmond performs high-speed molecular dynamics (MD) simulations of biological systems on NVIDIA GPUs.
Random123 is a family of highly parallelizable counter-based random number generators that are useful for a wide range of applications.
SNS-MP2 (spin-network-scaled MP2) is a semi-empirical quantum mechanical method for dimer interaction-energy calculations. An open-source Psi4 plugin for computing SNS-MP2 interaction energies and confidence intervals is available.
DESMILES Models and Training Datasets associated with our paper, "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery". Code to use these models and datasets is available on GitHub.