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- W2023242541 abstract "For the refinement of protein and nucleic acid structures, high-quality geometric restraint libraries are available. Unfortunately, for other compounds, such as physiological ligands, lead compounds, substrate analogs, etc., the situation is not as favorable. As a result, the structures of small molecules found in complexes with biomacromolecules are often less reliable than those of the surrounding amino or nucleic acids. Here, we briefly review the use of geometric restraints in structure refinement (be it against X-ray crystallographic or NMR-derived data) and simulation. In addition, we discuss methods to generate both restraint libraries and (idealized) coordinates for small molecules and provide some practical advice." @default.
- W2023242541 created "2016-06-24" @default.
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- W2023242541 date "2003-09-01" @default.
- W2023242541 modified "2023-10-10" @default.
- W2023242541 title "Pound-Wise but Penny-Foolish" @default.
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- W2023242541 doi "https://doi.org/10.1016/s0969-2126(03)00186-2" @default.
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