Výsledky vyhledávání - "anisotropic displacement parameters"

Models of thermal motion in small-molecule crystallography

Autoři: Anna Hoser Anders Ø. Madsen

Zdroj: IUCrJ
IUCrJ, Vol 12, Iss 4, Pp 421-434 (2025)
Hoser, A & Madsen, A 2025, ' Models of thermal motion in small-molecule crystallography ', IUCrJ, vol. 12, no. 4, pp. 421-434 . https://doi.org/10.1107/S2052252525004361

Témata: pharmaceutical solids, Crystallography, computational modelling, dynamical simulations, charge, spin and momentum densities, molecular crystals, spin, thermal motion, Debye–Waller factor, anisotropic displacement parameters, lattice dynamics, normal-mode refinement, charge, QD901-999, momentum densities, debye–waller factor, Topical Reviews

Popis souboru: application/pdf

Přístupová URL adresa: https://doaj.org/article/068c3a932414464e8b9eb0d5996ada38
https://curis.ku.dk/ws/files/457621509/woz5008.pdf

Structure of ice VII with Hirshfeld atom refinement

Autoři: Roman Gajda Michał Chodkiewicz Dongzhou Zhang a další

Zdroj: IUCrJ
IUCrJ, Vol 12, Iss 3, Pp 288-294 (2025)

Témata: Crystallography, ice vii structure, QD901-999, anisotropic displacement parameters, hirshfeld atom refinement, cubo-ice, Research Letters

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/40279140
https://doaj.org/article/69cf6862759847f8b90892cf28155c69

Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties

Autoři: Helena Butkiewicz Michał Chodkiewicz Anders Ø. Madsen a další

Zdroj: IUCrJ
IUCrJ, Vol 12, Iss 1, Pp 123-136 (2025)
Butkiewicz, H, Chodkiewicz, M, Madsen, A O & Hoser, A A 2025, ' Advancing dynamic quantum crystallography : Enhanced models for accurate structures and thermodynamic properties ', IUCrJ, vol. 12, no. Pt 1, pp. 123-136 . https://doi.org/10.1107/S2052252524011862

Témata: Crystallography, aspherical atom model, computational modelling, Research Papers, polymorphism, adps, QD901-999, anisotropic displacement parameters, com-putational modelling, lattice dynamics, entropy, density functional theory, ADPs

Popis souboru: application/pdf

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/39750402
https://doaj.org/article/9c333afc4eb342589116f6a82d6b2396
https://curis.ku.dk/ws/files/422452454/pen5001.pdf

How to get maximum structure information from anisotropic displacement parameters obtained by three-dimensional electron diffraction: an experimental study on metal-organic frameworks

Autoři: Samperisi, Laura Zou, Xiaodong Huang, Zhehao

Zdroj: IUCrJ. 9:480-491

Témata: anisotropic displacement parameters, ADPs, three-dimensional electron diffraction, 3D ED, continuous rotation electron diffraction, metal-organic frameworks

Popis souboru: print

Přístupová URL adresa: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-208492
https://doi.org/10.1107/S2052252522005632

Everything you always wanted to know about the Debye–Waller factor but were afraid to ask

Autoři: Richard Dronskowski

Zdroj: IUCrJ, Vol 12, Iss 4, Pp 417-418 (2025)

Témata: debye–waller factor, thermal motion, anisotropic displacement parameters, computational modeling, molecular crystals, Crystallography, QD901-999

Popis souboru: electronic resource

Relation: https://journals.iucr.org/paper?S2052252525004968; https://doaj.org/toc/2052-2525

Přístupová URL adresa: https://doaj.org/article/9cb7e787e10c497e8333e79b527f03db

Comparison of different strategies for modelling hydrogen atoms in charge density analyses

Autoři: Christian Köhler Jens Lübben Lennard Krause a další

Přispěvatelé: Christian Köhler Jens Lübben Lennard Krause a další

Zdroj: Köhler, C, Lübben, J, Krause, L, Hoffmann, C, Herbst-Irmer, R & Stalke, D 2019, 'Comparison of different strategies for modelling hydrogen atoms in charge density analyses', Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 75, pp. 434-441. https://doi.org/10.1107/S2052520619004517

Témata: REFINEMENT, MOLECULAR-CRYSTALS, hydrogen atoms, H-ATOMS, neutron data, 01 natural sciences, VIBRATIONS, 0104 chemical sciences, NEUTRON-DIFFRACTION, charge density, INVARIOM DATABASE, anisotropic displacement parameters, X-RAY, POLYMER-FILMS, ANISOTROPIC DISPLACEMENT PARAMETERS, ELECTRON-DENSITY

Přístupová URL adresa: http://journals.iucr.org/a/issues/2019/a2/00/a58702/a58702.pdf
https://pubmed.ncbi.nlm.nih.gov/32830665
https://journals.iucr.org/a/issues/2019/a2/00/a58702/a58702.pdf
https://pubmed.ncbi.nlm.nih.gov/32830665/
https://www.ncbi.nlm.nih.gov/pubmed/32830665
https://scripts.iucr.org/cgi-bin/paper?bm5108
http://www.crystallography.net/cod/2108415.html
https://onlinelibrary.wiley.com/doi/pdf/10.1107/S2052520619004517
https://resolver.sub.uni-goettingen.de/purl?gro-2/75910
https://resolver.sub.uni-goettingen.de/purl?gro-2/135392

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2

Autoři: Emanuel Hupf Jacob Overgaard Horst Puschmann a další

Přispěvatelé: Emanuel Hupf Jacob Overgaard Horst Puschmann a další

Zdroj: IUCrJ
IUCrJ, Vol 5, Iss 1, Pp 32-44 (2018)
Fugel, M, Jayatilaka, D, Hupf, E, Overgaard, J, Hathwar, V R, Macchi, P, Turner, M J, Howard, J A K, Dolomanov, O V, Puschmann, H, Iversen, B B, Bürgi, H B & Grabowsky, S 2018, 'Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2', IUCrJ, vol. 5, no. 1, pp. 32-44. https://doi.org/10.1107/S2052252517015548
Fugel, Malte; Jayatilaka, Dylan; Hupf, Emanuel; Overgaard, Jacob; Hathwar, Venkatesha R.; Macchi, Piero; Turner, Michael J.; Howard, Judith A. K.; Dolomanov, Oleg V.; Puschmann, Horst; Iversen, Bo B.; Bürgi, Hans-Beat; Grabowsky, Simon (2018). Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2. IUCrJ, 5(1), pp. 32-44. International Union of Crystallography 10.1107/S2052252517015548 <http://dx.doi.org/10.1107/S2052252517015548>
IUCrJ, 2018, Vol.5(1), pp.32-44 [Peer Reviewed Journal]

Témata: 10120 Department of Chemistry, 1303 Biochemistry, 3104 Condensed Matter Physics, crystallographic software, Crystallography, 1600 General Chemistry, hydrogen-atom properties, 02 engineering and technology, Research Papers, 01 natural sciences, 7. Clean energy, 2500 General Materials Science, 0104 chemical sciences, 3. Good health, Hirshfeld atom refinement, QD901-999, 13. Climate action, 540 Chemistry, anisotropic displacement parameters, 570 Life sciences, biology, multipole modelling, 0210 nano-technology

Popis souboru: application/pdf; lc5093.pdf - application/pdf

Přístupová URL adresa: https://journals.iucr.org/m/issues/2018/01/00/lc5093/lc5093.pdf
https://pubmed.ncbi.nlm.nih.gov/29354269
https://doaj.org/article/77e1641b77cf4f088563d6d91dce4902
https://pure.au.dk/ws/files/121211195/lc5093.pdf
https://boris.unibe.ch/111926/
http://journals.iucr.org/m/issues/2018/01/00/lc5093/index.html
https://doi.org/10.1107/S2052252517015548
https://hdl.handle.net/11311/1061563
http://dro.dur.ac.uk/23970/1/23970.pdf
http://dro.dur.ac.uk/23970/
https://doi.org/10.1107/S2052252517015548
https://pure.au.dk/ws/files/121211195/lc5093.pdf
https://pure.au.dk/portal/en/publications/3d09456f-d76b-4e19-b14a-6f7d6902ff86
https://doi.org/10.1107/S2052252517015548
http://www.scopus.com/inward/record.url?scp=85040330136&partnerID=8YFLogxK

Decline of protein structure rigidity with interatomic distance

Autoři: Carugo, Oliviero Carugo, O.

Přispěvatelé: Carugo, Oliviero Carugo, O.

Zdroj: BMC Bioinformatics
BMC Bioinformatics, Vol 22, Iss 1, Pp 1-12 (2021)

Témata: DYNAMICS, 0301 basic medicine, Anisotropy, B-factor, Crystallography, Hirshfeld test, Protein rigidity, Protein structure, QH301-705.5, FLEXIBILITY, Computer applications to medicine. Medical informatics, R858-859.7, DIFFRACTION, 106041 Strukturbiologie, Crystallography, X-Ray, 03 medical and health sciences, CRYSTAL-STRUCTURE, Biology (General), ANISOTROPIC DISPLACEMENT PARAMETERS, 0303 health sciences, CRYSTALLOGRAPHY, Research, Proteins, 106041 Structural biology, CD-HIT, MODEL, X-Ray

Popis souboru: application/pdf; ELETTRONICO

Přístupová URL adresa: https://bmcbioinformatics.biomedcentral.com/track/pdf/10.1186/s12859-021-04393-0
https://pubmed.ncbi.nlm.nih.gov/34583630
https://doaj.org/article/7f3a25ce0f934c649be39ea1937110cf
https://ucrisportal.univie.ac.at/de/publications/a8660b1c-815e-44e4-8acc-4a9a09bc5204
https://doi.org/10.1186/s12859-021-04393-0
https://dblp.uni-trier.de/db/journals/bmcbi/bmcbi22.html#Carugo21
https://link.springer.com/content/pdf/10.1186/s12859-021-04393-0.pdf
https://europepmc.org/article/PMC/PMC8479892
https://bmcbioinformatics.biomedcentral.com/articles/10.1186/s12859-021-04393-0
https://hdl.handle.net/11353/10.1589272
https://phaidra.univie.ac.at/o:1589272
https://doi.org/10.1186/s12859-021-04393-0

Correlation between Crystal Structure and Thermoelectric Properties of Sr1−xTi0.9Nb0.1O3−δ Ceramics

Autoři: Prado Gonjal, Jesús de la Paz López, C. Pinacca, R. a další

Témata: ceramics, strontium titanate, perovskite, thermoelectric materials, neutron diffraction, oxygen vacancies, anisotropic displacement parameters, Física de materiales, Química inorgánica (Química), 2303 Química Inorgánica

Popis souboru: application/pdf

Relation: MAT2017-84496-R and MAT2017-87134-C2-2-R; 2017-T2/I ND-5597; PR65/19-22459; (PICT2014-3576 and PROICO 2-2016); https://hdl.handle.net/20.500.14352/8247

Dostupnost: https://hdl.handle.net/20.500.14352/8247
https://doi.org/10.3390/cryst10020100

Single-crystal neutron diffraction on γ-LiAlO2: structure determination and estimation of lithium diffusion pathway

Autoři: Wiedemann, D. Indris, S. Meven, M. a další

Zdroj: Zeitschrift für Kristallographie - Crystalline Materials. 231:189-193

Témata: diffusion pathways, Technology, high-temperature neutron diffraction, Dewey Decimal Classification::500 | Naturwissenschaften::540 | Chemie, ddc:600, maximum-entropy method, lithium aluminum oxide, 02 engineering and technology, ddc:540, anisotropic displacement parameters, Dewey Decimal Classification::500 | Naturwissenschaften::530 | Physik, 0210 nano-technology

Popis souboru: application/pdf

Přístupová URL adresa: https://depositonce.tu-berlin.de/bitstream/11303/5887/1/Wiedemann-2016.pdf
https://epub.ub.uni-muenchen.de/48881/
https://depositonce.tu-berlin.de/handle/11303/5887
https://publications.rwth-aachen.de/record/678922
https://depositonce.tu-berlin.de/bitstream/11303/5887/1/Wiedemann-2016.pdf
https://core.ac.uk/display/74355638
https://www.degruyter.com/view/j/zkri.2016.231.issue-3/zkri-2015-1896/zkri-2015-1896.xml
http://depositonce.tu-berlin.de/handle/11303/5887

Approximate anisotropic displacement parameters for H atoms in molecular crystals

Autoři: Roversi P. Destro R.

Zdroj: Chemical Physics Letters. 386:472-478

Témata: Anisotropic displacement parameters, H atom, molecular crystals, TLS, Anisotropic displacement parameters, H atoms, charge-density analysis, molecular crystal, 01 natural sciences, 0104 chemical sciences

Přístupová URL adresa: https://ui.adsabs.harvard.edu/abs/2004CPL...386..472R/abstract
https://www.sciencedirect.com/science/article/pii/S0009261404001678
https://hdl.handle.net/20.500.14243/500746
https://doi.org/10.1016/j.cplett.2004.01.092

Hirshfeld atom refinement

Autoři: Silvia Capelli Hans-Beat Bürgi Dylan Jayatilaka a další

Přispěvatelé: Silvia Capelli Hans-Beat Bürgi Dylan Jayatilaka a další

Zdroj: IUCrJ
IUCrJ, Vol 1, Iss 5, Pp 361-379 (2014)
'IUCrJ ', vol: 1, pages: 361-379 (2014)
Capelli, Silvia C.; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan (2014). Hirshfeld atom refinement. IUCrJ, 1(5), pp. 361-379. International Union of Crystallography 10.1107/S2052252514014845 <http://dx.doi.org/10.1107/S2052252514014845>

Témata: 10120 Department of Chemistry, 1303 Biochemistry, 3104 Condensed Matter Physics, aspherical atom partitioning, Crystallography, X-ray structure refinement, 1600 General Chemistry, ray structure refinement, quantum mechanical molecular electron densities, 16. Peace & justice, Research Papers, 7. Clean energy, 01 natural sciences, 2500 General Materials Science, 0104 chemical sciences, hydrogen atom modelling, QD901-999, 13. Climate action, 540 Chemistry, anisotropic displacement parameters, 570 Life sciences, biology

Popis souboru: application/pdf; fc5002.pdf - application/pdf

Přístupová URL adresa: http://journals.iucr.org/m/issues/2014/05/00/fc5002/fc5002.pdf
https://pubmed.ncbi.nlm.nih.gov/25295177
https://doaj.org/article/b43dab385fac490c9f1d89b028401ca9
https://epn-library.esrf.fr/flora/jsp/index_view_direct_anonymous.jsp?record=doc:PUB_ESRF:40587
http://scripts.iucr.org/cgi-bin/paper?S2052252514014845
https://europepmc.org/articles/PMC4174878/
https://boris.unibe.ch/138472/
https://research-repository.uwa.edu.au/files/7107985/4627825.pdf
https://www.ncbi.nlm.nih.gov/pubmed/25295177
https://research-repository.uwa.edu.au/en/publications/hirshfeld-atom-refinement
https://resolver.sub.uni-goettingen.de/purl?gro-2/32377
https://resolver.sub.uni-goettingen.de/purl?gs-1/11844
https://boris.unibe.ch/138472/
https://www.zora.uzh.ch/id/eprint/105473/
https://doi.org/10.5167/uzh-105473

Competing C═O···C═O, C–H···O, Cl···O, and Cl···Cl Interactions Governing the Structural Phase Transition of 2,6-Dichloro-p-benzoquinone at Tc = 122.6 K

Autoři: Raffaella Soave Riccardo Destro Elisabetta Sartirana a další

Zdroj: Destro, R, Sartirana, E, Loconte, L, Soave, R, Colombo, P, Destro, C & Lo Presti, L 2013, 'Competing C=O⋯C=O, C-H⋯O, Cl⋯O, and Cl⋯Cl Interactions Governing the Structural Phase Transition of 2,6-Dichloro-p-benzoquinone at T = 122.6 K', Crystal Growth & Design, vol. 13, no. 10, pp. 4571-4582. https://doi.org/10.1021/cg401123s

Témata: theoretical charge-density, X-ray-diffraction, anisotropic displacement parameters, CL-intermolecular interactions, dot-halogen interactions, crystal-structure, electron-transfer, L-alanine, benzoquinone chloranil, P-benzoquinone, 01 natural sciences, 0104 chemical sciences

Popis souboru: application/pdf

Přístupová URL adresa: https://air.unimi.it/handle/2434/225829
https://pubs.acs.org/doi/10.1021/cg401123s
https://pubs.acs.org/doi/pdf/10.1021/cg401123s
https://pure.au.dk/portal/en/publications/5b10711a-d0e0-4454-a868-f77b06e3fb4e
http://www.scopus.com/inward/record.url?scp=84885146350&partnerID=8YFLogxK
https://doi.org/10.1021/cg401123s

On the use of crystal vibrational modes in the estimation of the anisotropic displacement parameters of hydrogen atoms in molecular crystals: para-Nitroaniline as a test case

Autoři: Pozzi, CG Fantoni, AC Goeta, AE a další

Zdroj: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas

Témata: PERIODIC CALCULATION, Atoms, Performance, MOLECULAR CRYSTAL, 7. Clean energy, 01 natural sciences, Neutron diffraction, 0104 chemical sciences, Molecular crystals, Anisotropy, ANISOTROPIC DISPLACEMENT PARAMETERS, Hydrogen

Popis souboru: application/pdf

Přístupová URL adresa: https://www.sciencedirect.com/science/article/abs/pii/S0301010413002991
https://ri.conicet.gov.ar/handle/11336/100138
https://core.ac.uk/display/43821748
https://notablesdelaciencia.conicet.gov.ar/handle/11336/100138
https://ui.adsabs.harvard.edu/abs/2013CP....423...85P/abstract
http://hdl.handle.net/11336/100138

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. I. Study of positional parameters

Autoři: Morrison, Carole Reilly, A. M. Rankin, David W. H.

Zdroj: Morrison, C, Reilly, A M & Rankin, D W H 2011, ' Using molecular dynamics simulations to understand and improve the treatment of anharmonic vibrations. I Study of positional parameters ', Acta Crystallographica Section A: Foundations of Crystallography, vol. A67, no. pt. 4, pp. 336-345 . https://doi.org/10.1107/S0108767311013948

Témata: equilibrium structures, anisotropic displacement parameters, 01 natural sciences, molecular dynamics, 0104 chemical sciences

Popis souboru: application/pdf

Přístupová URL adresa: https://www.pure.ed.ac.uk/ws/files/8785070/tn5016r.pdf
https://pubmed.ncbi.nlm.nih.gov/21694472
https://www.research.ed.ac.uk/portal/en/publications/using-molecular-dynamics-simulations-to-understand-and-improve-the-treatment-of-anharmonic-vibrations-i-study-of-positional-parameters(54f89497-e324-4c54-978d-5dfc18c06b46).html
http://ui.adsabs.harvard.edu/abs/2011AcCrA..67..336R/abstract
https://www.onlinelibrary.wiley.com/doi/pdf/10.1107/S0108767311013948
https://pubmed.ncbi.nlm.nih.gov/21694472/
https://www.ncbi.nlm.nih.gov/pubmed/21694472
http://scripts.iucr.org/cgi-bin/paper?S0108767311013948
https://www.pure.ed.ac.uk/ws/files/8785070/tn5016r.pdf
https://hdl.handle.net/20.500.11820/54f89497-e324-4c54-978d-5dfc18c06b46

From the X-rays to a reliable 'low cost' computational structure of caffeic acid: DFT, MP2, HF and integrated molecular dynamics–X-ray diffraction approach to condensed phases

Autoři: Giuseppe M. Lombardo PORTALONE, Gustavo COLAPIETRO, Marcello a další

Zdroj: Journal of Molecular Structure. 994:87-96

Témata: caffeic acid, molecular dynamics and x-ray diffraction data comparison, symmetry and anisotropic displacement parameters prediction, computational methods efficiency, 02 engineering and technology, 0210 nano-technology, 01 natural sciences, 0104 chemical sciences

Přístupová URL adresa: https://core.ac.uk/display/54284836
https://www.sciencedirect.com/science/article/pii/S0022286011002043
http://ui.adsabs.harvard.edu/abs/2011JMoSt.994...87L/abstract

Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures

Autoři: Dittrich, B. McKinnon, J. J. Warren, J. E. a další

Přispěvatelé: Dittrich, B. McKinnon, J. J. Warren, J. E. a další

Zdroj: Dittrich, B, McKinnon, J J & Warren, J E 2008, 'Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures', Acta Crystallographica Section B: Structural Science, vol. 64, no. 6, pp. 750-759. https://doi.org/10.1107/S0108768108032163

Témata: Models, Molecular, Charge-density refinements, Invariom-model refinements, Molecular Conformation, Anisotropy, Stereoisomerism, Crystallography, X-Ray, Hydroxylysine, 01 natural sciences, Anisotropic displacement parameters, 0104 chemical sciences

Přístupová URL adresa: https://api.research-repository.uwa.edu.au/ws/files/1488471/11307_11307.pdf
https://pubmed.ncbi.nlm.nih.gov/19029704
https://www.escholar.manchester.ac.uk/uk-ac-man-scw:215175
https://www.research.manchester.ac.uk/portal/en/publications/improvement-of-anisotropic-displacement-parameters-from-invariommodel-refinements-for-three-lhydroxylysine-structures(44dd3d02-8e7b-4012-878b-4eb15ee3b807)/export.html
https://www.ncbi.nlm.nih.gov/pubmed/19029704
https://research-repository.uwa.edu.au/files/1488471/11307_11307.pdf
https://onlinelibrary.wiley.com/doi/10.1107/S0108768108032163
https://scripts.iucr.org/cgi-bin/paper?ws5058
https://resolver.sub.uni-goettingen.de/purl?gro-2/52729

Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

Autoři: Parthapratim Munshi Anders Ø. Madsen Riccardo Destro a další

Zdroj: 64 (2008): 465–475.
info:cnr-pdr/source/autori:Munshi, Parthapratim; Madsen, Anders O.; Spackman, Mark A.; Larsen, Sine; Destro, Riccardo/titolo:Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results/doi:/rivista:/anno:2008/pagina_da:465/pagina_a:475/intervallo_pagine:465–475/volume:64

Témata: Alanine, Crystallography, Glycine, 01 natural sciences, 0104 chemical sciences, Neutron Diffraction, Anisotropic displacement parameters, Charge-density analysis, H atoms, Thermal motion analysis, Models, Chemical, X-Ray Diffraction, Anisotropy, Uracil, Algorithms, Xylitol, Hydrogen

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/18560163
https://publications.cnr.it/doc/48298
http://www.cnr.it/prodotto/i/48298
https://ui.adsabs.harvard.edu/abs/2008AcCrA..64..465M/abstract
http://journals.iucr.org/a/issues/2008/04/00/sh5076/sh5076.pdf
https://research-repository.uwa.edu.au/en/publications/estimated-h-atom-anisotropic-displacement-parameters-a-comparison
https://www.iucr.org/cgi-bin/paper?sh5076
https://europepmc.org/article/MED/18560163
https://research-repository.uwa.edu.au/en/publications/estimated-hatom-anisotropic-displacement-parameters-a-comparison-between-different-methods-and-with-neutron-diffraction-results(047e3c90-ede0-43fc-a332-af84ae58ee97)/statistics.html

Comparisons of experimental and computed protein anisotropic temperature factors

Autoři: Yang, Lei Song, Guang Jernigan, Robert a další

Přispěvatelé: Yang, Lei Song, Guang Jernigan, Robert a další

Zdroj: Proteins: Structure, Function, and Bioinformatics. 76:164-175

Témata: anisotropic network (ANM), Models, Molecular, 0301 basic medicine, anisotropic displacement parameters (ADPs), Bioinformatics, Biophysics, Temperature, Computational Biology, Proteins, anisotropic temperature factors, Crystallography, X-Ray, Biochemistry, 03 medical and health sciences, Gaussian network model (GNM), protein dynamics, and Structural Biology, Anisotropy, Computer Simulation, Databases, Protein, Molecular Biology, Nuclear Magnetic Resonance, Biomolecular

Popis souboru: application/pdf

Přístupová URL adresa: https://europepmc.org/articles/pmc2775930?pdf=render
https://pubmed.ncbi.nlm.nih.gov/19127591
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2775930/
https://lib.dr.iastate.edu/bbmb_ag_pubs/178/
https://onlinelibrary.wiley.com/doi/abs/10.1002/prot.22328
http://europepmc.org/articles/PMC2775930
https://works.bepress.com/robert-jernigan/201/
https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1186&context=bbmb_ag_pubs
http://yadda.icm.edu.pl/yadda/element/bwmeta1.element.ieee-000004425405
http://ieeexplore.ieee.org/document/4425405/
https://ieeexplore.ieee.org/document/4425405/

Anisotropic displacement parameters for H atoms using an ONIOM approach

Autoři: Whitten, Andrew R. Spackman, Mark A.

Zdroj: Acta Crystallographica Section B Structural Science. 62:875-888

Témata: 0306 Physical Chemistry (incl. Structural), Thermal motion, H atoms, Cluster calculations, Charge-density analysis, 01 natural sciences, Anisotropic displacement parameters, 0104 chemical sciences

Přístupová URL adresa: https://espace.library.uq.edu.au/view/UQ:195993/UQ195993_OA.pdf
https://pubmed.ncbi.nlm.nih.gov/16983168
https://scripts.iucr.org/cgi-bin/paper?S0108768106020787
https://europepmc.org/article/MED/16983168
https://onlinelibrary.wiley.com/doi/full/10.1107/S0108768106020787
https://espace.library.uq.edu.au/view/UQ:195993/UQ195993_OA.pdf
http://journals.iucr.org/b/issues/2006/05/00/lb5003/lb5003.pdf
https://www.ncbi.nlm.nih.gov/pubmed/16983168