enzyme design 整体流程及感想
想起什么来写什么吧。 结果处理:对设计出来的众多结果进行筛选,筛选规则的原文如下: One approach currently used in the Baker group is the following: first,a subset of the 4-5 most important criteria is picked,i.e. total_score,ligand binding energy/SR_interface_E_1_2,total constraint score of the catalytic residues (all_cst),packstat,and buried unsatisfied polars of the ligand. Then,for each of these criteria,a minimum value is decided,which all designs considered for expression have to exceed ( i.e. total_score has to be lower than the corresponding Rosetta score of the undesigned scaffold,ligand_binding energy has to be < -10.0,and all_cst has to be < 1.0 ). 大体过程是: 首先,确定4-5个重要的对设计重要的特征,如total_score,buried unsatisfied polars of the ligand等; 然后,确定每一个特征标准或者称为临界值,例如ligand_binding energy has to be < -10.0,又如 all_cst has to be < 1.0等; 最后,使用?DesignSelect.pl?脚本筛选出符合标准的设计。 DesignSelect.pl脚本的用法:首先,需要准备一个标准或者临界值文件,如下: req all_cst value < 1.0 req SR_4_interf_E_1_2 value < -10.0 output sortmin total_score 然后,使用命令: DesignSelect.pl -d design.out -c <requirements file> -tag_column last > filtered_designs.out 对结果处理,得到的文件filtered_designs.out里包含符合我们条件的entry。 故障报错:1. ERROR: unknown atom_name: TPP? ?C 准备好flag文件,xml文件等后,运行?rosetta_scripts.linuxgccrelease @flags?: 出现错误:ERROR: unknown atom_name: TPP? ?C 没有排查出错误出处,由低版本(2016)换高版本rosetta_scripts(2018)运行后,问题解决。 (编辑:李大同) 【声明】本站内容均来自网络,其相关言论仅代表作者个人观点,不代表本站立场。若无意侵犯到您的权利,请及时与联系站长删除相关内容! |