Deuteration Workflows & AA-Specific SLDs

[wpotrzebowski]

Need: Amino-acid-specific deuteration for protein structures (e.g., “all Arg are deuterated”) and solvent contrast handling.

Context (mentioned tools): SASSIE (MULCh lineage), EpsiSANS, SASINA, CRYSON, PEPSI-SANS.

Proposal

• Extend SLD calculator to per-residue H↔D substitution (sequence-aware).
• Provide presets (e.g., “exchangeable only”, “all Arg”, custom lists).
• Output full SLD breakdown + contrast vs selected solvent.

Tasks

• Define AA substitution table and UI
• Implement sequence parser → residue map
• Batch apply schemes; export modified SLD profiles
• Validate against reference tools/datasets