Cargando…

Hirshfeld atom refinement

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR met...

Descripción completa

Detalles Bibliográficos
Autores principales:	Capelli, Silvia C., Bürgi, Hans-Beat, Dittrich, Birger, Grabowsky, Simon, Jayatilaka, Dylan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	International Union of Crystallography 2014
Materias:	Research Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4174878/ https://www.ncbi.nlm.nih.gov/pubmed/25295177 http://dx.doi.org/10.1107/S2052252514014845

Ejemplares similares

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2
por: Fugel, Malte, et al.
Publicado: (2018)

Relativistic Hirshfeld atom refinement of an organo-gold(I) compound
por: Pawlędzio, Sylwia, et al.
Publicado: (2021)

Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound
por: Pawlędzio, Sylwia, et al.
Publicado: (2022)

Fragmentation and transferability in Hirshfeld atom refinement
por: Chodkiewicz, Michał, et al.
Publicado: (2022)

Hirshfeld atom like refinement with alternative electron density partitions
por: Chodkiewicz, Michał Leszek, et al.
Publicado: (2020)

Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions
por: Ruth, Paul Niklas, et al.
Publicado: (2022)

Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement
por: Chodkiewicz, Michal L., et al.
Publicado: (2022)

Quantum crystallography
por: Grabowsky, Simon, et al.
Publicado: (2017)

Hydrogen atoms can be located accurately and precisely by x-ray crystallography
por: Woińska, Magdalena, et al.
Publicado: (2016)

Hirshfeld Atom Refinement of Metal–Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals
por: Woińska, Magdalena, et al.
Publicado: (2023)

On the temperature dependence of H-U (iso) in the riding hydrogen model
por: Lübben, Jens, et al.
Publicado: (2014)

The advanced treatment of hydrogen bonding in quantum crystallography
por: Malaspina, Lorraine A., et al.
Publicado: (2021)

Shift-field refinement of macromolecular atomic models
por: Cowtan, K., et al.
Publicado: (2020)

Energetics of interactions in the solid state of 2-hydroxy-8-X-quinoline derivatives (X = Cl, Br, I, S-Ph): comparison of Hirshfeld atom, X-ray wavefunction and multipole refinements
por: Woinska, Magdalena, et al.
Publicado: (2019)

Redetermination and invariom refinement of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate hexahydrate at 120 K
por: Fabbiani, Francesca P. A., et al.
Publicado: (2008)

Using invariom modelling to distinguish correct and incorrect central atoms in ‘duplicate structures’ with neighbouring 3d elements
por: Wandtke, Claudia M., et al.
Publicado: (2017)

The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis
por: Jelsch, Christian, et al.
Publicado: (2014)

On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model
por: Sanjuan-Szklarz, W. Fabiola, et al.
Publicado: (2020)

Crystal structures, Hirshfeld atom refinements and Hirshfeld surface analyses of tris(4,5-dihydrofuran-2-yl)methylsilane and tris(4,5-dihydrofuran-2-yl)phenylsilane
por: Krupp, Anna, et al.
Publicado: (2020)

Macromolecular refinement by model morphing using non-atomic parameterizations
por: Cowtan, Kevin, et al.
Publicado: (2018)

Cultural Survival in B. F. Skinner: Possibilities for Conceptual Refinement
por: Brunkow, Fernanda, et al.
Publicado: (2021)

Polarizable atomic multipole X-ray refinement: application to peptide crystals
por: Schnieders, Michael J., et al.
Publicado: (2009)

On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder
por: Dittrich, Birger
Publicado: (2021)

Accurate Bond Lengths to Hydrogen Atoms from Single‐Crystal X‐ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM Benchmarks
por: Dittrich, Birger, et al.
Publicado: (2017)

Atomic protein structure refinement using all-atom graph representations and SE(3)-equivariant graph transformer
por: Wu, Tianqi, et al.
Publicado: (2023)

Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM
por: Nicholls, Robert A., et al.
Publicado: (2018)

Improving macromolecular atomic models at moderate resolution by automated iterative model building, statistical density modification and refinement
por: Terwilliger, Thomas C.
Publicado: (2003)

fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
por: Bergmann, Justin, et al.
Publicado: (2020)

Co-crystallization of atomically precise metal nanoparticles driven by magic atomic and electronic shells
por: Yan, Juanzhu, et al.
Publicado: (2018)

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
por: Spackman, Peter R., et al.
Publicado: (2021)

Towards automated crystallographic structure refinement with phenix.refine
por: Afonine, Pavel V., et al.
Publicado: (2012)

Protein structure prediction by all-atom free-energy refinement
por: Verma, Abhinav, et al.
Publicado: (2007)

Toward Real Real-Space Refinement of Atomic Models
por: Urzhumtsev, Alexandre G., et al.
Publicado: (2022)

Enhanced rigid-bond restraints
por: Thorn, Andrea, et al.
Publicado: (2012)

Estimating temperature-dependent anisotropic hydrogen displacements with the invariom database and a new segmented rigid-body analysis program
por: Lübben, Jens, et al.
Publicado: (2015)

Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules
por: Kleemiss, Florian, et al.
Publicado: (2021)

Significant reduction in errors associated with nonbonded contacts in protein crystal structures: automated all-atom refinement with PrimeX
por: Bell, Jeffrey A., et al.
Publicado: (2012)

Comments on ‘Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers’
por: Bürgi, Hans-Beat, et al.
Publicado: (2018)

π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis
por: Pal, Rumpa, et al.
Publicado: (2022)

Use of knowledge-based restraints in phenix.refine to improve macromolecular refinement at low resolution
por: Headd, Jeffrey J., et al.
Publicado: (2012)

Cannot write session to /tmp/vufind_sessions/sess_pacstfm1ivajo5s64garqbb57i