CaM, PKA and DNA polymerase Iota: structures with various ions
收藏DataCite Commons2024-11-05 更新2025-01-06 收录
下载链接：
https://figshare.com/articles/dataset/CaM_PKA_and_DNA_polymerase_Iota_structures_with_various_ions/27613200/2
下载链接
链接失效反馈官方服务：
资源简介：
These are final structures optimised with ORCA at the cc-pvdz level (aug-cc-pvdz for O, pp-cc-pvdz for heavy ions).Example ORCA input, for binding of Mn<sup>2+</sup> to DNA polymerase iota:<pre>! M06 TIGHTOPT TIGHTSCF DEFGRID3 CC-PVDZ NORI D3ZERO MINIPRINT CPCM NUMFREQ<br>�SIS<br> NEWGTO O "AUG-CC-PVDZ" END<br>END<br>%GEOM MAXITER 1000 END<br>%CPCM SMD TRUE<br> SMDSOLVENT "WATER"<br>END<br>%PAL NPROCS 48 END<br>%MAXCORE 1000<br>*xyzfile -4 11 opt_mn_bs1.xyz<br></pre>
提供机构：
figshare
创建时间：
2024-11-05
