Scott M. Le Grand

TL;DR: An implementation of explicit solvent all atom classical molecular dynamics (MD) within the AMBER program package that runs entirely on CUDA-enabled GPUs, providing results that are statistically indistinguishable from the traditional CPU version of the software and with performance that exceeds that achievable by the CPUs running on all conventional CPU-based clusters and supercomputers.

TL;DR: An implementation of generalized Born implicit solvent all-atom classical molecular dynamics within the AMBER program package that runs entirely on CUDA enabled NVIDIA graphics processing units (GPUs) and shows performance that is on par with, and in some cases exceeds, that of traditional supercomputers.

TL;DR: This work Modeling Side Chains in Peptides and Proteins with the Locally Enhanced Sampling/Simulated Annealing Method and the Role of Interior Side-Chain Packing in Protein Folding and Stability are presented.

TL;DR: This precision model replaces double precision arithmetic with fixed point integer arithmetic for the accumulation of force components as compared to a previously introduced model that uses mixed single/double precision arithmetic, which significantly boosts performance on modern GPU hardware without sacrificing numerical accuracy.

TL;DR: Since no significant difference in kinetics or thermodynamics is observed by the use of fast HMR trajectories, further evidence is provided that long-time-step HMR MD simulations are a viable tool for accelerating molecular dynamics simulations for molecules of biochemical interest.