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Program to model molecular disorder in crystals
The Disordered Structure Refinement program (DSR), written by Daniel Kratzert, is designed to simplify the modeling of molecular disorder in crystal structures
Disordered Structure Refinement
Disordered_Structure_Refinement
Protein without a fixed 3D structure
biology, an intrinsically disordered protein (IDP) is a protein that lacks a fixed or ordered three-dimensional structure, typically in the absence of
Intrinsically disordered proteins
Intrinsically_disordered_proteins
Technique for the characterisation of crystalline materials
Rietveld refinement is a technique described by Hugo Rietveld for use in the characterisation of crystalline materials. The neutron and X-ray diffraction
Rietveld_refinement
States of matter for water as a solid
glassy states of disordered ice VI. Distinguishing between the two scenarios (new hydrogen-ordered phase vs. deep-glassy disordered ice VI) became an
Phases_of_ice
Dimensionless number that quantifies the strength of the electromagnetic interaction
uncertainty are about the same as the latest experimental results. Further refinement of the experimental value was published by the end of 2020, giving the
Fine-structure_constant
Presence/absence of symmetry or correlation in a many-particle system
order or short range order. If a disordered state is not in thermodynamic equilibrium, one speaks of quenched disorder. For instance, a glass is obtained
Order_and_disorder
Type of biological prediction
may have fixed three-dimensional structure without regular structures. They should not be confused with disordered or unfolded segments of proteins or
Protein_structure_prediction
Technique used for determining crystal structures and identifying mineral compounds
crystallization. A common challenge in refinement of crystal structures results from crystallographic disorder. Disorder can take many forms but in general
X-ray_crystallography
Tom; Murshudov, Garib N. (1 October 2021). "Cryo-EM single-particle structure refinement and map calculation using Servalcat". Acta Crystallographica Section
Difference_density_map
Health problem from genome abnormalities
PMID 15758612. S2CID 9382420. Šimčíková D, Heneberg P (December 2019). "Refinement of evolutionary medicine predictions based on clinical evidence for the
Genetic_disorder
Alloy with higher durability than normal metals
alloys, islands of an ordered intermetallic phase sit in a matrix of disordered phase, all with the same crystal lattice. This approximates the dislocation-pinning
Superalloy
Predicting 3D protein structure from its sequence
conformer clustering. High-resolution refinement is sometimes used as a final step to fine-tune native-like structures. There are two major classes of scoring
De novo protein structure prediction
De_novo_protein_structure_prediction
Protein structure prediction challenge
(starting CASP7) model refinement (starting CASP7) high-accuracy template-based prediction (starting CASP7) Tertiary structure prediction category was
CASP
structural information can be obtained from high-resolution spectra of disordered solids. E.g. polymorphism is an area of interest for NMR crystallography
Nuclear magnetic resonance crystallography
Nuclear_magnetic_resonance_crystallography
Method of strengthening materials by changing grain size
and move into the adjacent grain. The grain boundary is also much more disordered than inside the grain, which also prevents the dislocations from moving
Grain_boundary_strengthening
Chemical compound
orientationally disordered phase (rhombohedral, Ib) and one additional monotropic orientationally disordered phase Ia, has been confirmed. The structure of the
2,2-Dichloropropane
Israeli structural biologist (born 1943)
Intrinsically disordered proteins (IDPs) and bioinformatics Sussman’s group demonstrated that intracellular domains of the CLAMSs are intrinsically disordered, showing
Joel_Sussman
Artificial intelligence program by DeepMind
including the intrinsically disordered protein regions. Alphafold-2 was validated for predicting effects of point mutations on structure and free energy, with
AlphaFold
Chemical compound
molecule. Fiber X-ray diffraction analysis coupled with computer-based structure refinement has found A-, B-, and C- polymorphs of amylose. Each form corresponds
Amylose
GUI for SHELXL
The program ShelXle is a graphical user interface for the structure refinement program SHELXL. ShelXle combines an editor with syntax highlighting for
ShelXle
Group of conditions resulting from maternal alcohol consumption during pregnancy
believed to be caused mainly during the 10th to 20th week of gestation. Refinements in diagnostic criteria since 1975 have yielded three distinctive and
Fetal alcohol spectrum disorder
Fetal_alcohol_spectrum_disorder
Birth defect in which the brain lacks surface folds
Hirotsune S, Wynshaw-Boris A, Dobyns WB, Ledbetter DH (April 2003). "Refinement of a 400-kb critical region allows genotypic differentiation between isolated
Lissencephaly
Component of crystallography
useful to assess the progress and final result of a crystallographic model refinement. For large molecules, the R-factor usually ranges between 0.6 (when computed
R-factor_(crystallography)
Description of particle density in statistical mechanics
energy function using the Ornstein–Zernike equation or structure-optimized potential refinement. Consider a system of N {\displaystyle N} particles in
Radial_distribution_function
sheets. Ultimately, brokenhillite has broken up disordered stacking due to the inosilicate structure. Brokenhillite is mainly manganese dominant with
Brokenhillite
1886 pastel drawing by Edgar Degas
largely positive: many praised the pastel's realism, beauty, and technical refinement, and several drew classical comparisons, while a few critics expressed
The_Tub
Experimental drug
eIF2α phosphorylation-induced stress granule (SG) formation. Cryo-EM structures of ISRIB bound to eIF2B indicates that ISRIB staples together two tetrameric
ISRIB
Protein-coding gene in humans
active site, zinc binding site, and substrate-binding site. The crystal structure of the human CA1-bicarbonate anion complex reveals the geometry of two
CA1_(gene)
Protein found in humans
solution is considered to be an intrinsically disordered protein, i.e. it lacks a single stable 3D structure. As of 2014, an increasing number of reports
Alpha-synuclein
Facility that processes crude oil
carbon atoms, and a small number of oxygen atoms. The differences in the structure of these molecules account for their varying physical and chemical properties
Oil_refinery
Mammalian protein found in Homo sapiens
PMC 1224522. PMID 16001361. Šimčíková D, Heneberg P (December 2019). "Refinement of evolutionary medicine predictions based on clinical evidence for the
Hemoglobin_subunit_beta
Class of membrane-less organelles within biological cells
whether it is enriched in extended disordered states) and multivalent interactions between intrinsically disordered proteins (including cross-beta polymerisation)
Biomolecular_condensate
Ability to move using metabolic energy
1111/j.1467-2960.2004.00136.x. We encourage the continued development and refinement of devices for monitoring the activity and energetics of free-swimming
Motility
Cognitive ability to interpret visual information
model of visual cortex—how feedback enables stable category learning and refinement. Frontiers in psychology, 5, 1287. Lee, T. S. (2002). Top-down influence
Visual_processing
Brief of the 17 SDGs
held in March 2017. The official indicator list below includes all the refinements made as of March 2020[update]. The lists of 169 targets and indicators
List of Sustainable Development Goal targets and indicators
List_of_Sustainable_Development_Goal_targets_and_indicators
Serum protein related to amyloid diseases
1021/bi011194d. PMID 11560492. Šimčíková D, Heneberg P (December 2019). "Refinement of evolutionary medicine predictions based on clinical evidence for the
Transthyretin
Structural Bioinformatics
ModFOLD for 3D model quality estimation, ReFOLD for refinement of 3D models, DisoCLUST for disorder prediction, DomFOLD for structural domain prediction
IntFOLD
Joints that stretch farther than normal
Pagnamenta, Alistair T.; Dixit, Abhijit (2026-03-17). "Refinement of Connective Tissue Disorder Diagnosis From Marfan to Loeys-Dietz Syndrome Type 4—End
Hypermobility_(joints)
Protein-coding gene in humans
the electrocardiogram that is significantly longer than normal. In its structure, there are 2 helices that are observed in each of its helix-loop-helix
CALM3
1016/0022-2836(76)90311-9. PMID 985660. Diamond R (1974). "Real-space refinement of the structure of hen egg-white lysozyme". Journal of Molecular Biology. 82
List of biophysically important macromolecular crystal structures
List_of_biophysically_important_macromolecular_crystal_structures
Triangulation method
tessellation Convex hull algorithms Delaunay refinement Delone set – also known as a Delaunay set Disordered hyperuniformity Farthest-first traversal –
Delaunay_triangulation
Award
understand cognitive and behavioural disorders" Stanislas Dehaene Trevor W. Robbins 2015 Winfried Denk "For invention, refinement and use of two-photon microscopy
The_Brain_Prize
Type of metallic alloy
applications, while the latter is also used in small quantities for grain refinement of titanium alloys. Silicides, intermetallics involving silicon, serve
Intermetallic
Genetic X-linked recessive bleeding disorder
combination therapies that optimize clotting function, and further refinements in non-factor treatments. As these therapies progress through clinical
Haemophilia_B
Concept in physics
applied to magnetic phase transitions. The magnetic space group of disordered structure, G 0 {\displaystyle G_{0}} , transitions to the magnetic space group
Magnetic_space_group
Genetic disorder caused by a mutation of chromosome 15
motor planning, hand-eye coordination, spatial awareness, and gesture refinement. This is important because individuals with Angelman syndrome who already
Angelman_syndrome
Protein-coding gene in humans
human CaMIII calmodulin gene". Biochimica et Biophysica Acta (BBA) - Gene Structure and Expression. 1087 (2): 180–189. doi:10.1016/0167-4781(90)90203-e. PMID 2223880
CALM2
DNA analysis of Arabian populations
Ippoliti M, Coppa A, Candilio F, et al. (June 2015). "Phylogeographic Refinement and Large Scale Genotyping of Human Y Chromosome Haplogroup E Provide
Genetic_studies_on_Arabs
Protein found in humans
Catecholaminergic polymorphic ventricular tachycardia (CPVT) CPVT is an inherited disorder that presents with episodes of syncope and/or sudden cardiac infarctions
Calmodulin_1
Method for structure analysis of biological materials
on the sizes and shapes of particles but also on the internal structure of disordered and partially ordered systems. In the 1960s, the method became
Biological small-angle scattering
Biological_small-angle_scattering
Type of therapy to improve mental health
Coping cards Demonstration Practice Skill refinement Relapse prevention Skill generalization Skill refinement Cognitive emotional behavioral therapy (CEBT)
Cognitive_behavioral_therapy
Fixational eye movement
during free-viewing: A possible role of microscopic eye movements in the refinement of cortical orientation selectivity". Journal of Neuroscience. 20 (12):
Microsaccade
Phyllosilicate mineral
presence of molecular water in the mineral was confirmed by the refinement of the crystal structure. The empirical formula, calculated on the basis of 13 O atoms
Tumchaite
Fast-ion conductor material
R.; Bettman, M.; Moore, J. W.; Glick, M. D. (1971-09-01). "Refinement of the structure of sodium β-alumina". Acta Crystallographica Section B: Structural
Beta-alumina solid electrolyte
Beta-alumina_solid_electrolyte
Measurand in NMR spectroscopy
a very small set of dipolar couplings are available, the refinement may lead to a structure worse than the original one. For a protein with N aminoacids
Residual_dipolar_coupling
Discredited neurosurgical operation
production of clinical reports of ex-servicemen with brain trauma. The refinement of neurosurgical techniques also facilitated increasing attempts to remove
Lobotomy
Extremity at the end of an arm or forelimb
the effective use of Paleolithic stone tools. It is possible that the refinement of the bipedal posture in the earliest hominids evolved to facilitate
Hand
Blood vessels that carry blood towards the heart
This is a conceptual leap that was quite different from Ibn al-Nafis' refinement of the anatomy and bloodflow in the heart and lungs." This work, with
Vein
1988 book by Stephen Hawking
with increasingly accurate partial theories. Hawking believes that such refinement has a limit and that by studying the very early stages of the universe
A_Brief_History_of_Time
Processes which grow and shape an organism's nervous tissue over its lifetime(s)
migration, axon guidance, synaptogenesis, and extensive activity-dependent refinement to produce functional neural circuits. This field of neural development
Development of the nervous system
Development_of_the_nervous_system
Branch of medicine for the ear
replacement of ossicular elements as a viable surgical philosophy. Subsequent refinements led to the technique of stapedotomy, in which a small piston prosthesis
Otology
Chemical compound
neutron refinement of the structure of superconducting YBa2Cu3O7−x: Precision structure, anisotropic thermal parameters, strain, and cation disorder". Phys
Yttrium_barium_copper_oxide
Horse breed originating in the Middle East
both war and trade, being used to improve other breeds by adding speed, refinement, endurance, and strong bone. Today, Arabian bloodlines are found in almost
Arabian_horse
Rare genetic disorder
"O'Donnell-Luria–Rodan syndrome: description of a second multinational cohort and refinement of the phenotypic spectrum". Journal of Medical Genetics. 59 (7). London
O'Donnell-Luria–Rodan syndrome
O'Donnell-Luria–Rodan_syndrome
United States. Soper's research investigates molecular-level structures in structurally disordered systems. Soper was chair of the prestigious Gordon Research
Alan_Soper
Search for an atomic arrangement with the lowest inter-atomic force
Barkema; Normand Mousseau (1996). "Event-Based Relaxation of Continuous Disordered Systems". Phys. Rev. Lett. 77 (21): 4358–4361. arXiv:cond-mat/9607156
Energy_minimization
Cognitive processes necessary for control of behavior
this stage. During adolescence, executive functions are undergoing major refinement as brain networks supporting cognitive control continue to mature. This
Executive_functions
Concepts in Marxist theory
influence upon the course of the historical struggles". While intended as a refinement, these "corrective efforts" had the paradoxical effect of solidifying
Base_and_superstructure
Primary cell of the nervous system
meshwork), acting as metabolically distinct units. Later discoveries yielded refinements to the doctrine. For example, glial cells, which are non-neuronal, play
Neuron
DNA-binding protein involved in methylation
protein 2 (Rett syndrome)". Šimčíková D, Heneberg P (December 2019). "Refinement of evolutionary medicine predictions based on clinical evidence for the
MECP2
Negative emotional state
Kristeva considered that "a diversification of moods, variety in sadness, refinement in sorrow or mourning are the imprint of a humanity that is surely not
Sadness
Mammalian protein found in humans
1016/S0378-1119(98)00302-3. PMID 9714789. Šimčíková D, Heneberg P (December 2019). "Refinement of evolutionary medicine predictions based on clinical evidence for the
FHL1
Computer simulations to discover and understand chemical properties
parameters, have yielded some improvements in both structure prediction and homology model refinement, without reaching the point of practical utility in
Molecular_dynamics
Method to determine atomic positions in solids using an electron microscope
S2CID 123199621. Cowley, J. M. (1953). "Structure analysis of single crystals by electron diffraction. II. Disordered boric acid structure". Acta Crystallographica.
Electron_crystallography
Compound that activates dopamine receptors
"Homology modeling of dopamine D2 and D3 receptors: molecular dynamics refinement and docking evaluation". PLOS ONE. 7 (9) e44316. Bibcode:2012PLoSO...744316P
Dopamine_agonist
Idea that everyone faces consequence as they deserve
; Lipkus, I.; Sallay, H.; Goch, I. (2001). "A just and unjust world: Structure and validity of different world beliefs". Personality and Individual Differences
Just-world_fallacy
Antibiotic medication
"Conformations of penicillin G: crystal structure of procaine penicillin G monohydrate and a refinement of the structure of potassium penicillin G". Journal
Benzylpenicillin
Mammalian protein found in humans
through F: A/B) – N-terminal is a regulatory domain which is intrinsically disordered and contains several key motifs/segments: Dimerization surface involving
Androgen_receptor
Protein-coding gene in the species Homo sapiens
Library of Medicine. Emeis J (2007). "A guide to murine coagulation factor structure, function, assays, and genetic alterations". Journal of Thrombosis and
Fibrinogen_gamma_chain
1990 studio album by Death
of cleaner production, improved musicianship, and evident songwriting refinements; and, on the other, the more forward-thinking listeners who embraced
Spiritual_Healing_(album)
French culinary dish
and Louis XVI. It was served at royal courts as a symbol of luxury and refinement. In 1779, French chef Jean-Joseph Clause elevated foie gras to new heights
Foie_gras
Speech production region in the dominant hemisphere of the hominid brain
through gesture. Human language might have evolved as the "evolutionary refinement of an implicit communication system already present in lower primates
Broca's_area
Regent of China from 1861 to 1908
her court. They were designed to convey imperial authority, aesthetic refinement, and religious piety. As the only photographic series taken of Cixi—the
Empress_Dowager_Cixi
Deviation with the scale in the theories of elastic or plastic structures
renormalization groups for strength and toughness of disordered materials." Int. J. of Solids and Structures 31 (3), 291—302. Carpinteri, A., Chiaia, B., and
Size effect on structural strength
Size_effect_on_structural_strength
Concept in crystallography
programs (e.g. GSAS-II) to resolve scattering spectra during Rietveld refinement. The B-factor can also be used to analyze radiation damage caused by the
Debye–Waller_factor
Chemical compound
(Refinement of the MoBr3-Structure) In: Journal of Solid State Chemistry. 1972, volume 4, S. 410–416, doi:10.1016/0022-4596(72)90156-9. Order-Disorder
Molybdenum(III)_bromide
Motor skills involving large muscle groups
improved and better controlled throughout early childhood, and continue in refinement throughout most of the individual's years of development into adulthood
Gross_motor_skill
British-American psychologist (1905–1998)
and achievement, and many multivariate research methods including the refinement of factor analytic methods for exploring and measuring these domains.
Raymond_Cattell
Method of separating out molecules on a gel
their base pair sequence. DGGE was the original technique, and TGGE a refinement of it. DGGE was invented by Leonard Lerman, while he was a professor at
Temperature gradient gel electrophoresis
Temperature_gradient_gel_electrophoresis
Mammalian protein found in humans
Kuo HJ, Glanville R, Mayer U, Mann K, Deutzmann R (Feb 1990). "Mosaic structure of globular domains in the human type VI collagen alpha 3 chain: similarity
Collagen,_type_VI,_alpha_3
Self-report instrument
factor analysis, construct validity, and suggestions for refinement". Journal of Anxiety Disorders. 19 (5): 573–585. doi:10.1016/j.janxdis.2004.04.009. ISSN 0887-6185
Dimensional Obsessive–Compulsive Scale
Dimensional_Obsessive–Compulsive_Scale
Chemical element with metallic and nonmetallic properties
Anderson JB, Rapposch MH, Anderson CP & Kostiner E 1980, 'Crystal Structure Refinement of Basic Tellurium Nitrate: A Reformulation as (Te2O4H)+(NO3)−',
Metalloid
Capacity of neurons to regulate their own excitability relative to network activity
long-term potentiation and long-term depression, through experience-dependent refinement and learning. Sacha Nelson is also an American biologist who works at
Homeostatic_plasticity
Rigid organs of the skeleton of vertebrates
as in antiques restoration. Essentially the same process, with further refinement, thickening and drying, is used to make gelatin. Broth is made by simmering
Bone
Gene editing method
Drosophila melanogaster, one of the first model organisms, have seen further refinement in their resolution with the use of Cas9. Cas9 uses cell-specific promoters
CRISPR_gene_editing
Canadian mineralogist and crystallographer (born 1946)
LRO and SRO of species bonded to OH, and one can combine Rietveld structure refinement and IR spectroscopy to derive patterns of SRO. Thus H can act as
Frank_Hawthorne
Field of structural biology
disordered structures. Nowadays, it is an accepted concept that proteins can exhibit a more flexible behaviour known as disorder or lack of structure;
Nuclear magnetic resonance spectroscopy of proteins
Nuclear_magnetic_resonance_spectroscopy_of_proteins
American psychiatrist (1903–1984)
the detection of hidden psychopaths in society at large, leading to a refinement of the word itself into what was perceived to be a less stigmatizing term
Hervey_M._Cleckley
Calcium carbonate mineral
43. S2CID 235729616. Dickens, B.; Bowen, J. S. (1971). "Refinement of the Crystal Structure of the Aragonite Phase of CaCO(3)". Journal of Research of
Aragonite
'Client-Centred Guidelines for the Practice of Occupational Therapy'. Refinements in the model are evident in further guideline statements and 'Enabling
Canadian model of occupational performance and engagement
Canadian_model_of_occupational_performance_and_engagement
DISORDERED STRUCTURE-REFINEMENT
DISORDERED STRUCTURE-REFINEMENT
Girl/Female
Tamil
Shape, Structure
Boy/Male
Indian
Good Structure
Boy/Male
Indian
Solid structure
Girl/Female
Muslim
Purity, Refinement, Clarity
Girl/Female
Indian
Shape, Structure
Girl/Female
Indian
Woman cursed with a skin disorder.
Boy/Male
Muslim
Solid structure
Boy/Male
Muslim/Islamic
Refinement
Girl/Female
Indian, Kashmiri
Body Structure
Girl/Female
Arabic, Muslim
Purity; Refinement; Clarity
Girl/Female
Indian
Shape, Structure
Girl/Female
Arabic, Muslim
Purity; Refinement
Boy/Male
Arabic, Muslim, Sindhi
Refinement
Girl/Female
Tamil
Shape, Structure
Girl/Female
Hindu, Indian, Telugu
The Structure of God
Girl/Female
Indian
Structure
Boy/Male
Afghan, Arabic, Gujarati, Indian, Muslim
Solid Structure; Lifetime
Surname or Lastname
English
English : occupational name for a wattler, Middle English watelere, i.e. someone who made the panels of interwoven twigs that were used to fill the spaces between the structural timbers of a timber frame building. See also Dauber.
Boy/Male
Biblical
A disturber, that disorders.
DISORDERED STRUCTURE-REFINEMENT
DISORDERED STRUCTURE-REFINEMENT
Boy/Male
Australian, Irish, Latin
Our Lord; Belonging to God
Girl/Female
Australian, British, English, French, Greek
Female Version of Basil; Royal; Kingly; Regal; Derived from the Same Greek Word as the Plant Name Basil
Boy/Male
Tamil
Apparajito | அபà¯à®ªà®°à®¾à®œà¯€à®¤à¯‹Â
Undefeated
Boy/Male
Vietnamese
Pearl.
Boy/Male
Bengali, Gujarati, Hindu, Indian, Kannada, Malayalam, Marathi, Oriya, Telugu
Son of Lord Rama
Girl/Female
Bengali, Indian
Dream
Boy/Male
Arabic, Muslim
Grace; Endowed with Bounty
Girl/Female
Hindu, Indian, Marathi, Sanskrit
A Fragrant Species of Tulsi
Girl/Female
Bengali, French, Hebrew, Hindu, Indian, Telugu
One who Rides a Swan; Goddess Saraswati
Girl/Female
Hawaiian
The one and only.
DISORDERED STRUCTURE-REFINEMENT
DISORDERED STRUCTURE-REFINEMENT
DISORDERED STRUCTURE-REFINEMENT
DISORDERED STRUCTURE-REFINEMENT
DISORDERED STRUCTURE-REFINEMENT
a.
Having a definite organic structure; showing differentiation of parts.
imp. & p. p.
of Disorder
a.
Of or pertaining to organit structure; as, a structural element or cell; the structural peculiarities of an animal or a plant.
a.
Diseased; disordered.
a.
Disordered.
a.
Affected with a stricture; as, a strictured duct.
adv.
In a disorderly manner; without law or order; irregularly; confusedly.
a.
Disorderly.
n.
Manner of organization; the arrangement of the different tissues or parts of animal and vegetable organisms; as, organic structure, or the structure of animals and plants; cellular structure.
n.
Arrangement of parts, of organs, or of constituent particles, in a substance or body; as, the structure of a rock or a mineral; the structure of a sentence.
n.
Want of order or regular disposition; lack of arrangement; confusion; disarray; as, the troops were thrown into disorder; the papers are in disorder.
n.
Any confused or disordered collection or state of things; a confused mixture; confusion; disorder.
n.
A localized morbid contraction of any passage of the body. Cf. Organic stricture, and Spasmodic stricture, under Organic, and Spasmodic.
a.
Not in order; marked by disorder; disarranged; immethodical; as, the books and papers are in a disorderly state.
a.
Disordered; disturbed.
a.
Of or pertaining to structure; affecting structure; as, a structural error.
a.
Offensive to good morals and public decency; notoriously offensive; as, a disorderly house.
a.
Not complying with the restraints of order and law; tumultuous; unruly; lawless; turbulent; as, disorderly people; disorderly assemblies.
a.
Thrown into disorder; deranged; as, a disordered house, judgment.
a.
Disordered; especially, disordered in mind; crazy; insane.