Clustering one million molecular structures on GPU within seconds.
J. Comput. Chem., December, 2024
SurfPB: A GPU-Accelerated Electrostatic Calculation and Visualization Tool for Biomolecules.
J. Chem. Inf. Model., August, 2023
Enhanced sampling in explicit solvent by deep learning module in FSATOOL.
J. Comput. Chem., 2023
FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program.
J. Comput. Chem., 2022