GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations.

Tue, 01 Jan 2019 00:00:00 +0100

Robert C. Harris , Jana Shen :
GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations. J. Chem. Inf. Model. 59(11): 4821-4832 (2019)