Crystallography and it's Role in Molecular Structures

Crystallography has proven to be among the strongest methods of atomic precise intelligibility of the molecular structures. The spatial structure of atoms, bond lengths and conformational dynamics can be solved by examining how X-rays, neutrons, or electrons, interact with crystalline samples, by analyzing the diffraction patterns. This approach has produced revolutionary effects in chemistry, biology, materials science and drug design, leading to the discovery of the structure of DNA in two strands (the double-helix) and the structure of complex protein folding. Not only does crystallography contribute to the theoretical understanding, but also has practical uses in pharmaceuticals, nanotechnology and crystallographic informatics. Nonetheless, the industry is limited to the fact that high-quality crystals are needed, the dynamic or non-crystalline or amorphous materials are not widely applicable, and dynamic systems cannot be studied. The next steps include combining crystallography with the related technique such as the use of a cryo-electron microscope, the use of machine learning-based structure prediction, and in situ crystallography to address these limitations and expand its use in practical problem solving.

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Publication Details

Journal
Oriental Journal Of Chemistry
Published
2025-10-31
DOI
https://doi.org/10.13005/ojc/410539
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
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article

Crystallography and it's Role in Molecular Structures

S. Suganya, Uma Varma, Raji Thomas, Santhoshkumar Bhogi et al.
Oriental Journal Of Chemistry
Machine Learning in Materials Science
article

Crystallography and it's Role in Molecular Structures

S. Suganya, Uma Varma, Raji Thomas, Santhoshkumar Bhogi, Padmavathi Vustelamuri, Utpal Nath
article en

Abstract

Crystallography has proven to be among the strongest methods of atomic precise intelligibility of the molecular structures. The spatial structure of atoms, bond lengths and conformational dynamics can be solved by examining how X-rays, neutrons, or electrons, interact with crystalline samples, by analyzing the diffraction patterns. This approach has produced revolutionary effects in chemistry, biology, materials science and drug design, leading to the discovery of the structure of DNA in two strands (the double-helix) and the structure of complex protein folding. Not only does crystallography contribute to the theoretical understanding, but also has practical uses in pharmaceuticals, nanotechnology and crystallographic informatics. Nonetheless, the industry is limited to the fact that high-quality crystals are needed, the dynamic or non-crystalline or amorphous materials are not widely applicable, and dynamic systems cannot be studied. The next steps include combining crystallography with the related technique such as the use of a cryo-electron microscope, the use of machine learning-based structure prediction, and in situ crystallography to address these limitations and expand its use in practical problem solving.

Oriental Journal Of ChemistryVol. 41(5)
Government of Tamil Nadu (IN), Gandhi Medical College & Hospital (IN), University of Hyderabad (IN), Institute of Engineering (NP), Hindu College of Pharmacy (IN), Assam Medical College (IN)
Openalex Percentile: Top 75%
Machine Learning in Materials Science
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