Name: Kevin (Shih-Hsien) Liu
Type: User
Company: Oak Ridge National Laboratory
Bio: A research professional with chemical engineering background and experience in physical and computational chemistry for biological applications.
Twitter: kevinshliu
Location: Oak Ridge, TN
Blog: https://www.ornl.gov/staff-profile/shih-hsien-liu
Kevin (Shih-Hsien) Liu's Projects
Bash shell scripts that process GROMACS files for automating a series of molecular-dynamics (MD) simulations on NERSC supercomputer.
Ranking of all the ligands in molecular docking by their AutoDock Vina scores, an approximation to their free energy of binding to the protein.
Analysis on the number of non-hydrogen atomic contacts between a ligand and each of specified residues on the protein following molecular docking of multiple ligands to a protein structure.
The simulated annealing algorithm that minimizes a cost function, which indicates the degree of matching between the force field (FF) and density-functional theory (DFT).