G-Walk Protein Design: From ISA Programme to Amino Acid Sequence via Orbit Occupancy

Abstract

Applies orbit representation theory to protein design, predicting active site metal cluster geometry from ISA programme specifications. Results: ribonucleotide reductase 5/5, photosystem II 2/4, haemoglobin Hill coefficient n_H = 3.29 (experimental 2.8). The Perutz cooperativity mechanism is a register transition. PSII design rule: C1 symmetry dangler manganese required for O-O bond formation. Outlines forward pipeline (AlphaFold to ISA) and inverse pipeline (ProteinMPNN from ISA).