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作者:Maura Malinska , Miroslawa Dauter ...
来源:[J].Acta Crystallogr D Biol Crystallogr, 2015, Vol.71 (Pt 7), pp.1444-1454IUCr
摘要:The presence of H atoms connected to either or both of the two N atoms of the imidazole moiety in a histidine residue affects the geometry of the five-membered ring. Analysis of the imidazole moieties found in histidine residues of atomic resolution protein crystal structure...
作者:Maura Malinska , Zbigniew Dauter
来源:[J].Acta Crystallogr D Struct Biol, 2016, Vol.72 (Pt 6), pp.770-779IUCr
摘要:In contrast to the independent-atom model (IAM), in which all atoms are assumed to be spherical and neutral, the transferable aspherical atom model (TAAM) takes into account the deformed valence charge density resulting from chemical bond formation and the presence of lone electr...
作者:Maura Malinska , Jan Parafiniuk ...
来源:[J].Acta Crystallogr B Struct Sci Cryst Eng Mater, 2017, Vol.73 (Pt 4), pp.643-653IUCr
摘要:On the basis of a multipole refinement of single-crystal X-ray diffraction data collected using an Ag source at 90 K to a resolution of 1.63 Å−1, a quantitative experimental charge density distribution has been obtained for fluorite (CaF ...
作者:Maura Malinska , Anna V. Vologzhanina ...
来源:[J].IUCrJ, 2020, Vol.7 (Pt 1), pp.71-82IUCr
摘要:High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor (AR) and albumin compl...

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