Computational Biology

Levinthal's Paradox and the Kinetic Pathway of Protein Folding

Levinthal's famous paradox: protein folding's astronomical search space proves folding must follow guided kinetic …...

Scientific Computing
Molecular structure alignment showing protein conformations and RMSD calculation

Kabsch Algorithm: NumPy, PyTorch, TensorFlow, and JAX

Learn about the Kabsch algorithm for optimal point alignment with implementations in NumPy, PyTorch, TensorFlow, and JAX …

Computational Chemistry

Mini-Protein Trajectory Generation

GROMACS workflows for amino acid dipeptide trajectories across nine residue types, creating diverse MD datasets for ML …