High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure

Conventional macromolecular crystallographic refinement relies on often dubious stereochemical restraints, the preparation of which often requires human validation for unusual species, and on rudimentary energy functionals that are devoid of nonbonding effects owing to electrostatics, polarization,...

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Detalles Bibliográficos
Autores principales: Borbulevych, Oleg, Martin, Roger I., Westerhoff, Lance M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6213575/
https://www.ncbi.nlm.nih.gov/pubmed/30387765
http://dx.doi.org/10.1107/S2059798318012913

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6213575/
https://www.ncbi.nlm.nih.gov/pubmed/30387765
http://dx.doi.org/10.1107/S2059798318012913

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