Center for Theoretical Biological Physics

PARSEC.py: A Python‐Based Real‐Space Kohn–Sham Density Functional Theory Code Accelerated by Machine Learned Charge Density

ABSTRACT PARSEC.py is a Python‐based real‐space Kohn–Sham density functional theory (real‐space KS‐DFT) framework designed to provide a user‐ and developer‐friendly platform for first‐principles electronic‐structure simulations. Discretization on real‐space grids eliminates basis...

Polyamorphism in glassy network materials

One dramatic feature of network liquids is the emergence at low temperatures and high pressures of polyamorphism, where multiple distinct liquid phases are accessed in a single material. Polyamorphism can arise from the competition between distinct local structures corresponding...

Ribosomal protein bL27 protects translating ribosomes from tmRNA-SmpB

Bacterial ribosomal protein bL27 is universally conserved, and its amino terminus is adjacent to the peptidyl transfer center, yet its roles in translation remain unclear. Combining genetics, biochemistry, and molecular dynamics, we show that bL27 has an unexpected role in preven...