DOE OSTI · code-150776
NCAP - Non-Canonical Amino Acid Parameterization
Abstract
Our software is designed to only work on novel NCAA side chains and parameterize for the CHARMM potential. This works around the detailed analysis and manual parameter fitting of many existing software programs. Our approach is also more specific than those used in Rosetta where we calculate parameters specific for each NCAA rather than assuming transferability.
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Overstreet, Richard [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Thomas, Dennis [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]. 2025-02-05. NCAP - Non-Canonical Amino Acid Parameterization. https://doi.org/10.11578/dc.20250224.9
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