rosetta氨基酸参数

最新推荐文章于 2023-12-21 16:28:56 发布

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最新推荐文章于 2023-12-21 16:28:56 发布

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分类专栏：分子动力学模拟蛋白建模文章标签： rosetta 氨基酸参数蛋白建模及优化相关

本文链接：https://blog.csdn.net/m0_37526339/article/details/78942671

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本文介绍了Rosetta中氨基酸参数的细节，包括残基名称、IO字符串、类型、原子信息、连接性和内部坐标等，这对于蛋白质建模和优化至关重要。

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rosetta residue topology file

NAME ALA
NAME The name of the Residue. Must be unique among all residues loaded into Rosetta
IO_STRING ALA A
IO_STRING The 3 letter and 1 letter codes representing the residue. 3 letter code is not unique; it does not need to be the same as the name. 1 letter code is Z by default.
TYPE POLYMER #residue type
TYPE The type of residue being represented, should be ‘LIGAND’ for ligands, or ‘POLYMER’ for amino acids, DNA and RNA bases, or other polymer building-blocks.
AA ALA
AA The amino acid type. Should be “UNK” for ligands, or for most non-canonicals. (Note that this corresponds to the core::chemical::AA enum, internally.)
ROTAMER_AA ALA
ATOM N Nbb NH1 -0.47 -0.350
ATOM CA CAbb CT1 0.07 0.100
ATOM C CObb C 0.51