Decoding the chemistry of life: Maximum entropy reveals how mutations alter enzymes and drive drug resistance

For decades, Arieh Warshel, USC Distinguished Professor of Chemistry and a 2013 Nobel laureate, has used computer simulations ...
eLife

Deep learning reveals endogenous sterols as allosteric modulators of the GPCR–Gα interface

An AI-driven computational toolkit, Gcoupler, integrates ligand design, statistical modeling, and graph neural networks to predict endogenous metabolites that allosterically modulate the GPCR–Gα ...