| 查看: 697 | 回复: 0 | ||
论坛小虫虫至尊木虫 (著名写手)
|
[求助]
急求专业人士翻译下段英文文献
|
|
Conjugate peak refinement (CPR) calculations Calculations were performed using the CPR algorithm in the CHARMM molecular dynamics program. Polar and aromatic hydrogens were included explicitly, and a non-bond cutoff of 8.5Å was used to minimize calculation of long-range interactions. Since the CPR method does not allow the inclusion of explicit solvent, a distance-dependent dielectric was used. The starting structures of deoxy HbA and oxy HbA were obtained from the Protein Data Bank (PDB) . Each hemoglobin structure was energy minimized to alleviate bad atomic contacts. Cross-linkers were built using the modeling program QUANTA (Molecular Simulations, Inc.) and energy minimized. The cross-linker was positioned in the central cavity so the carboxyl groups were within 3Å of the side chain nitrogen of the αLys99. CPR was run with a step size of 0.002Å and a required saddle gradient RMS of 0.001Å. |
回复此楼» 猜你喜欢
烦躁
已经有7人回复
-
各位大佬，路线设计求助
已经有6人回复