A research professional with chemical engineering background and experience in physical and computational chemistry for biological applications.
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Oak Ridge National Laboratory
- Oak Ridge, TN
- https://www.ornl.gov/staff-profile/shih-hsien-liu
- @kevinshliu
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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.
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Ranking of all the ligands in molecular docking by their AutoDock Vina scores, an approximation to their free energy of binding to the protein.
Python UpdatedNov 24, 2021 -
Bash shell scripts that process GROMACS files for automating a series of molecular-dynamics (MD) simulations on NERSC supercomputer.
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Simulated-Annealing Public
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).