标题
Q|R: quantum-based refinement
作者
关键词
-
出版物
Acta Crystallographica Section D-Structural Biology
Volume 73, Issue 1, Pages 45-52
出版商
International Union of Crystallography (IUCr)
发表日期
2016-12-23
DOI
10.1107/s2059798316019847
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement
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- Programming new geometry restraints: parallelity of atomic groups
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- Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures
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- Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
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- REFMAC5 for the refinement of macromolecular crystal structures
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