The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design

Autor: Oleg Y. Borbulevych, Roger I. Martin, Lance M. Westerhoff

Publikováno v: Journal of Computer-Aided Molecular Design

Conventional protein:ligand crystallographic refinement uses stereochemistry restraints coupled with a rudimentary energy functional to ensure the correct geometry of the model of the macromolecule—along with any bound ligand(s)—within the contex

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e50b072e5c7311502254842b46d46824
https://doi.org/10.1007/s10822-020-00354-6

U-Pb and Hf isotope study of detrital zircon and Cr-spinel in the Banavara quartzite and implications for the evolution of the Dharwar Craton, south India

Autor: Argyrios Kapsiotis, J. N. Goswami, B. Maibam, Elena Belousova, Davide Lenaz, Jasper Berndt, Monica Wangjam, Stephen F. Foley

The Sargur Group has been considered to be the oldest group (>3.0 Ga) in the Archaean sequence of the Dharwar Craton in south India, whereas the rocks of the Dharwar Supergroup are younger (between 3.0 and 2.55 Ga). The supracrustal units of the Sarg

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6431fbe921a80c1f6de96b0e75549b73
https://hdl.handle.net/11368/2982031

Structure and magnetic properties of W-type hexaferrites

Autor: Anna Zink Eikeland, Mogens Christensen, Matilde Saura-Múzquiz, Jakob Voldum Ahlburg, Mathias Mørch

Publikováno v: IUCrJ
IUCrJ, Vol 6, Iss 3, Pp 492-499 (2019)
Mørch, M I, Ahlburg, J V, Saura-Múzquiz, M, Eikeland, A Z & Christensen, M 2019, ' Structure and magnetic properties of W-type hexaferrites ', IUCrJ, vol. 6, no. 3, pp. 492-499 . https://doi.org/10.1107/S2052252519003130

W-type hexaferrites were investigated by both X-ray and neutron powder diffraction along with macroscopic measurements. The refined nuclear structure and magnetic ordering are in good agreement with the measured magnetic properties, solidifying the r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39f81024d0a1bfae7f4aad164b83918a
https://pubmed.ncbi.nlm.nih.gov/31098029

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Deformable complex network for refining low-resolution X-ray structures

Autor: Qinghua Wang, Chong Zhang, Jianpeng Ma

Publikováno v: Acta Crystallographica Section D: Biological Crystallography

A new refinement algorithm called the deformable complex network that combines a novel angular network-based restraint with a deformable elastic network model in the target function has been developed to aid in structural refinement in macromolecular

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2901ee7ff3a331bf2be3c2d54540058
http://europepmc.org/articles/PMC4631475