Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

X-ray Crystallography02:18

X-ray Crystallography

21.5K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
21.5K
Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

5.6K
Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
5.6K
Crystallographic Point Groups01:29

Crystallographic Point Groups

124
Crystallographic point groups represent the various symmetry operations that can occur within crystals. They are unique in that at least one point will always remain unchanged during these actions. For instance, consider the triclinic system. This system, devoid of any axis or plane of symmetry, aligns with the C1 and Ci point groups.where Cᵢ is characterized solely by a center of inversion.Contrastingly, the monoclinic system introduces an element of symmetry. This system with one plane...
124
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

28.4K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
28.4K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

47.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than...
47.5K
The Seven Crystal Systems: Overview01:24

The Seven Crystal Systems: Overview

285
Crystals with various point group symmetries belong to different crystal classes, which are synonymous terms. Despite being in the same class, crystals may have distinct shapes, like cubes and octahedra. There are 32 three-dimensional point groups, all of which are systematically divided into seven crystal systems.The basic cubic crystal system, exemplified by NaCl, features orthogonal vectors (α = β = �� = 90°) of equal lengths (a = b = c). When specific...
285

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices.

Angewandte Chemie (International ed. in English)·2022
Same author

Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis. Addendum.

Acta crystallographica. Section D, Structural biology·2017
Same author

Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis.

Acta crystallographica. Section D, Structural biology·2017
Same author

The use of small-molecule structures to complement protein-ligand crystal structures in drug discovery.

Acta crystallographica. Section D, Structural biology·2017
Same author

Report on the sixth blind test of organic crystal structure prediction methods.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2016
Same author

Generation of crystal structures using known crystal structures as analogues.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2016
Same journal

Integrating evolutionary and compositional features with ML and DL for robust and interpretable druggable protein prediction.

Journal of computer-aided molecular design·2026
Same journal

QUAD: a composite risk framework integrating uncertainty, applicability domain, and model disagreement for reliable QSAR predictions.

Journal of computer-aided molecular design·2026
Same journal

Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analyses.

Journal of computer-aided molecular design·2026
Same journal

Discovery of a novel CaMKⅡα inhibitor by machine learning, molecular docking and molecular dynamics simulation.

Journal of computer-aided molecular design·2026
Same journal

Explainable QSAR models of 5-HT1A receptor ligands using conceptual DFT descriptors and no-code machine learning tools.

Journal of computer-aided molecular design·2026
Same journal

Computational investigation of antioxidant activities and mechanisms of catechol analogues through a DFT study.

Journal of computer-aided molecular design·2026
See all related articles

Related Experiment Video

Updated: Apr 26, 2026

Author Spotlight: Advancing Protein Structure Analysis for Drug Development
07:08

Author Spotlight: Advancing Protein Structure Analysis for Drug Development

Published on: March 8, 2024

4.2K

A crystallographic perspective on sharing data and knowledge.

Ian J Bruno1, Colin R Groom

  • 1The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK, bruno@ccdc.cam.ac.uk.

Journal of Computer-Aided Molecular Design
|August 6, 2014
PubMed
Summary
This summary is machine-generated.

The crystallographic community excels at data sharing, with nearly all crystal structures published via specialist centers like the Cambridge Structural Database for 50 years. Reviewing these data sharing practices is timely due to technological advancements.

More Related Videos

Structure Solution of the Fluorescent Protein Cerulean Using MeshAndCollect
06:42

Structure Solution of the Fluorescent Protein Cerulean Using MeshAndCollect

Published on: March 19, 2019

8.0K
An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering
07:55

An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering

Published on: July 6, 2019

15.4K

Related Experiment Videos

Last Updated: Apr 26, 2026

Author Spotlight: Advancing Protein Structure Analysis for Drug Development
07:08

Author Spotlight: Advancing Protein Structure Analysis for Drug Development

Published on: March 8, 2024

4.2K
Structure Solution of the Fluorescent Protein Cerulean Using MeshAndCollect
06:42

Structure Solution of the Fluorescent Protein Cerulean Using MeshAndCollect

Published on: March 19, 2019

8.0K
An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering
07:55

An All-in-one Sample Holder for Macromolecular X-ray Crystallography with Minimal Background Scattering

Published on: July 6, 2019

15.4K

Area of Science:

  • Crystallography
  • Structural Chemistry
  • Data Science

Background:

  • The crystallographic community has a long-standing tradition of data sharing.
  • Specialist data centers, such as the Cambridge Crystallographic Data Centre (CCDC), have been crucial for this.
  • The Cambridge Structural Database (CSD) has curated small molecule structures for nearly 50 years.

Purpose of the Study:

  • To review current data sharing practices in crystallography.
  • To consider the impact of technological changes and evolving attitudes towards data sharing.
  • To assess the sustainability of existing data resources.

Main Methods:

  • Analysis of historical data sharing practices in crystallography.
  • Examination of the informatics tools and human curation involved in database management.
  • Evaluation of the financial models supporting data centers.

Main Results:

  • Crystallography is a prime example of successful scientific data sharing.
  • The CCDC and CSD demonstrate long-term sustainability through curated data and financial models.
  • Technological advancements and changing data sharing norms present new opportunities.

Conclusions:

  • The crystallographic community's data sharing model is highly effective.
  • Continuous review of practices is necessary to adapt to new technological and societal trends.
  • Sustaining data resources requires ongoing innovation in informatics, curation, and funding.