CaM, PKA and DNA polymerase Iota: structures with various ions
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https://figshare.com/articles/dataset/CaM_PKA_and_DNA_polymerase_Iota_structures_with_various_ions/27613200
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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 Mn2+ to DNA polymerase iota:! M06 TIGHTOPT TIGHTSCF DEFGRID3 CC-PVDZ NORI D3ZERO MINIPRINT CPCM NUMFREQ�SIS NEWGTO O "AUG-CC-PVDZ" ENDEND%GEOM MAXITER 1000 END%CPCM SMD TRUE SMDSOLVENT "WATER"END%PAL NPROCS 48 END%MAXCORE 1000*xyzfile -4 11 opt_mn_bs1.xyz
创建时间：
2024-11-05
