Table of Contents
Overview
Definition of Crystallography
Crystallography is defined as the branch of science dedicated to the study of molecular and crystalline structures and their properties. The term "crystallography" is derived from the Ancient Greek words κρυσταλλος (krustallos), meaning "clear ice" or "rock-crystal," and γραφειν (graphein), meaning "to write".[2.1] This scientific discipline focuses on the arrangement and bonding of atoms within crystalline solids, as well as the geometric structure of crystal lattices.[4.1] The field is governed by three fundamental laws, known as the laws of crystallography, which include the law of constancy of interfacial angles among others.[32.1] Historically, the study of crystallography has evolved significantly, beginning in the 17th century when the symmetry of crystals suggested an underlying order.[5.1] The advent of X-ray diffraction in the early 20th century marked a pivotal moment in crystallography, enabling the determination of crystal structures at atomic resolution and revolutionizing various scientific fields.[14.1]Importance in Material Science
Advancements in crystallography techniques have significantly enhanced the field of material science, particularly in the design and engineering of new materials with specific properties. Techniques such as single-crystal X-ray diffraction (SCXRD) have emerged as pivotal technologies, surpassing traditional spectroscopic methods in revealing intricate structural details of organic small molecules, including crystal packing and stereochemical configurations. This has paved the way for groundbreaking innovations in molecular design and materials science, with implications across various disciplines such as chemistry, biology, agronomy, and medicine.[7.1] Moreover, the integration of X-ray crystallography with other structural biology techniques has proven beneficial in drug discovery. While X-ray crystallography remains the primary method for determining the three-dimensional structures of target proteins, complementary techniques provide essential structural data that can overcome the limitations associated with the availability of diffraction-quality crystals.[9.1] This integration enhances the understanding of protein-ligand interactions, which is crucial for the development of effective therapeutic agents. The study of nanomaterials also exemplifies the importance of crystallography in material science. Crystallography plays a vital role in determining the structural organization of nanoparticles, which are defined as substances between 1 and 100 nm in size. These materials exhibit novel physical and chemical properties that promise advanced applications in energy, catalysis, electronics, and biomedicine.[29.1] Recent advancements in computational techniques have further enabled the simulation of crystal structures, enhancing the understanding of crystallization behavior and its relationship to the properties of nanomaterials.[27.1]History
Milestones in Crystallography Development
The development of crystallography has been marked by several key milestones that have significantly advanced the field. The inception of modern crystallography is often traced back to 1912, when Friedrich, Knipping, and Max von Laue conducted the first X-ray diffraction experiment. This groundbreaking discovery established the mathematical foundation for mineralogy and enabled the determination of crystal structures, leading to profound implications across various scientific disciplines, including solid-state physics and molecular biology.[59.1] In 1915, William and Lawrence Bragg published the influential book "X Rays and Crystal Structure," which further elucidated the analysis of crystal structures using X-rays. Their contributions earned them the Nobel Prize in Physics for their services in this area.[52.1] The subsequent years saw continued advancements, with Peter Debye receiving the Nobel Prize in Chemistry in 1936 for his work on molecular structure through X-ray diffraction and electron diffraction in gases.[52.1] The theoretical foundations of crystallography were largely established by 1920, paving the way for significant technological advancements in diffraction equipment and computational methods. These developments facilitated the resolution of complex phase problems and the application of symmetry theory, which were crucial for the analysis of increasingly intricate crystal structures.[53.1] By the mid-20th century, the field experienced a surge in the application of X-ray crystallography to biological macromolecules, exemplified by the 1953 proposal of the double helix structure of DNA by James Watson and Francis Crick, based on X-ray diffraction data obtained by Rosalind Franklin and Maurice Wilkins.[57.1] The evolution of crystallography has not only enhanced our understanding of molecular structures but has also led to the establishment of crystal chemistry and the creation of extensive data banks to support ongoing research.[53.1] As a result, crystallography has become an indispensable tool across various scientific fields, providing critical insights into the molecular architecture of materials.[56.1]In this section:
Recent Advancements
Technological Innovations in Crystallography
Crystallography has witnessed significant technological innovations that have enhanced its applications across various scientific disciplines. One of the most notable advancements is in X-ray crystallography, which has long been a fundamental method for determining the three-dimensional structures of proteins. Recent developments in this area have focused on structural dynamics, enabling researchers to capture the behavior of biomolecules in real-time, which is crucial for understanding their functions and interactions.[85.1] Additionally, the integration of artificial intelligence (AI) techniques with traditional crystallographic methods has the potential to revolutionize drug discovery. These advancements, combined with improved biochemical and spectroscopic methods, are expected to enhance the efficiency and accuracy of structural biology data.[86.1] Another significant innovation is the advancement of single-crystal structural analysis, which has surpassed traditional spectroscopic methods in revealing intricate details of organic small molecules. Techniques such as single-crystal X-ray diffraction (SCXRD) provide high-resolution structural information, allowing for precise stereochemistry assignments and insights into intermolecular interactions.[89.1] The development of high-throughput nanoscale crystallization methods, such as encapsulated nanodroplet crystallization (ENaCt), has also facilitated the analysis of organic-soluble small molecules, addressing the challenges associated with routine crystallization.[90.1] Moreover, recent advancements in three-dimensional electron diffraction (3DED) and crystal structure prediction (CSP) methods have expanded the toolkit available to crystallographers, enhancing the elucidation of complex molecular structures.[91.1] These techniques, along with improvements in phasing and model refinement algorithms, have led to better electron density maps and more accurate molecular models.[93.1] In the realm of drug discovery, technological advances in protein crystallography have solidified its role in structure-guided drug design. Increased throughput in purified protein production and co-crystallization with small molecules has significantly impacted the development of new therapeutic compounds.[94.1] Furthermore, deep-learning-based structure prediction tools, such as AlphaFold2 and trRosetta, are poised to change the landscape of structure-based drug discovery by providing rapid and accurate predictions of protein structures.[95.1]In this section:
Technological InnovationsStructural DynamicsBiomoleculesArtificial IntelligenceStructural Analysis
Applications Of Crystallography
In Life Sciences
In the field of life sciences, crystallography plays a crucial role in understanding the structure and function of biomolecules, particularly proteins. One of the significant challenges in this area is the crystallization of complex biomolecules, which remains a major bottleneck due to the lack of generalized methods for producing high-quality crystals. Researchers have developed various strategies to address these challenges, focusing on advancements in macromolecular crystallization techniques.[148.1] A comprehensive understanding of the biochemical aspects of protein crystallization is essential for improving outcomes in this field. This includes exploring mechanisms such as the bond selection mechanism (BSM) that governs protein crystal nucleation and growth, as well as the influence of external factors like electric fields on the crystallization process.[149.1] Crystallization typically involves three fundamental stages: nucleation, crystal growth, and cessation of growth. During the nucleation phase, an adequate number of molecules must associate in three dimensions to form a thermodynamically stable aggregate known as the critical nucleus. This critical nucleus serves as a foundation for subsequent crystal growth.[150.1] By optimizing these stages, researchers can enhance the likelihood of obtaining high-quality crystals necessary for structural analysis, thereby advancing our understanding of biomolecular functions and interactions in life sciences.In Materials Science and Engineering
Crystallography plays a vital role in materials science and engineering by providing essential insights into the atomic and molecular structures of various materials. This scientific technique enables researchers to characterize the structure of materials, including metals, ceramics, and semiconductors, which is crucial for understanding their properties and behaviors.[128.1] The ability to analyze crystal structures allows for the design of materials with specific properties, ensuring that they can perform their intended functions effectively.[126.1] In addition to its foundational role in materials science, crystallography has significantly impacted the development of advanced materials, particularly in emerging fields such as nanotechnology and renewable energy. By understanding and manipulating atomic arrangements in nanomaterials, crystallography facilitates the creation of innovative materials with tailored properties.[132.1] This adaptability is further emphasized by the advancements in crystallographic techniques, such as X-ray diffraction and electron microscopy, which enhance our ability to study and optimize material properties for specific applications.[140.1] Moreover, the evolution of high-resolution techniques, including single-crystal structural analysis, has surpassed traditional spectroscopic methods, revealing intricate structural details of organic small molecules. This progress is pivotal for molecular design and materials science, indicating a promising future for the field as new technologies continue to emerge.[142.1] Overall, crystallography serves as a cornerstone in materials science and engineering, driving advancements across various disciplines and contributing to the development of high-performance materials.Fundamental Concepts
Crystal Structures and Symmetry
Crystallography fundamentally revolves around the concepts of crystal structures and symmetry, which are essential for understanding the arrangement and behavior of atoms within crystalline materials. A crystal structure is defined by a space lattice, which consists of a three-dimensional array of points (nodes) that extend infinitely in space, generated by the displacement of three non-coplanar vectors, denoted as a, b, and c.[163.1] This lattice serves as the framework upon which the arrangement of atoms, ions, or molecules is built, forming what is known as the unit cell, the smallest repeating unit that reflects the symmetry and structure of the entire crystal.[164.1] The study of symmetry in crystallography is crucial, as it describes how the arrangement of atoms within a crystal can exhibit various symmetrical properties. These properties are characterized by specific geometric arrangements, known as point groups and space groups, which classify crystals based on their symmetry elements, such as rotation axes and mirror planes.[165.1] Understanding these symmetries allows scientists to predict the physical properties of materials, including their mechanical, thermal, and electrical behaviors.[164.1] Moreover, crystallography has significant implications in material science and engineering. By analyzing the crystal structures, researchers can optimize materials for high-performance applications, as the internal arrangement of atoms directly influences the material's properties.[164.1] For instance, the mechanical properties of materials can vary dramatically based on their crystal structure, with different arrangements leading to distinct behaviors under stress or temperature changes.[173.1] This understanding has paved the way for advancements in fields such as aerospace and automotive engineering, where tailored mechanical properties are essential for performance and safety.[174.1]Techniques in Crystallography
X-ray diffraction (XRD) is a prominent nondestructive technique utilized for characterizing crystalline materials, providing critical insights into their structures, phases, and preferred crystal orientations, also known as texture.[194.1] Recent advancements in X-ray imaging have significantly enhanced the resolution of strain mapping, achieving resolutions in the range of 50-100 nm with X-ray diffraction mapping and even finer resolutions of 5-10 nm through lensless imaging techniques.[195.1] These developments underscore the growing importance of XRD in material performance optimization. The integration of chemical engineering principles with crystallographic texturing design strategies has proven to be an effective approach in addressing challenges within material systems, exemplified by the advancements in Bi 0.5 Na 0.5 TiO 3-based systems.[196.1] This integration highlights the role of crystallography in enhancing engineering design processes, where understanding crystal structures is essential for optimizing materials for high-performance applications.[197.1] Furthermore, crystallography plays a vital role in the development of sustainable materials. By elucidating the structural properties of materials, researchers can devise processes that facilitate recycling and the utilization of alternative feedstocks, such as waste-to-energy ash.[198.1] The 2015 American Crystallographic Association Transactions Symposium emphasized the impact of crystallography-based research on sustainability, addressing global resource management and green chemistry.[199.1] Innovations in materials engineering, particularly through nanotechnology, have led to the creation of materials with improved properties and reduced environmental impacts, showcasing the field's commitment to sustainability.[200.1] A bibliometric analysis of studies on sustainable materials has further highlighted the importance of sustainable materials management practices in mitigating environmental impacts and promoting a circular economy.[201.1]In this section:
Challenges And Future Directions
Current Limitations in Crystallography
Current limitations in crystallography encompass a range of challenges that affect the accuracy and efficiency of structural analysis. One significant issue is the complexity of the crystallization process itself, which includes multiple steps such as crystal growth, unit cell determination, data collection, data reduction, space group determination, and structure solution. Each of these steps presents unique challenges that can impact the quality of the resulting structural data, particularly for biological macromolecules.[249.1] The growth of high-quality crystals is particularly problematic, as it directly influences the reliability of the x-ray diffraction data collected. Poor crystal quality can lead to low-resolution structures, which may not adequately represent the true conformations of the molecules being studied.[251.1] Furthermore, the increasing size of databases resulting from advancements in crystallography raises additional challenges related to data storage, analysis, and accessibility. This situation necessitates the development of robust data management systems to handle the influx of information.[233.1] Additionally, the integration of artificial intelligence techniques into crystallography presents both opportunities and challenges. While these techniques can enhance data analysis and interpretation, they also require careful consideration of the underlying data quality and the potential biases introduced during processing.[207.1] Time-resolved crystallography, which allows for the observation of dynamic structural changes in proteins, exemplifies the need for advanced methodologies to address these limitations. Serial crystallography approaches, particularly those utilizing x-ray free-electron lasers, are becoming increasingly common, yet they also introduce new complexities in data collection and interpretation.[208.1]Future Trends and Research Opportunities
Future trends in crystallography are increasingly focused on the integration of artificial intelligence (AI) and machine learning (ML) techniques, which are poised to revolutionize the field. Recent advancements in AI, particularly in predicting crystal structures, have demonstrated significant improvements in performance. For instance, the development of the ShotgunCSP algorithm, which combines machine learning with first-principles calculations, has enabled fast and accurate predictions of crystal structures from material compositions, thereby enhancing the efficiency of structural predictions for complex systems.[211.1] Moreover, deep learning applications are becoming essential in determining the three-dimensional structures of molecules within crystals. These AI-driven methods can analyze the intensity of scattered X-rays, which is crucial for understanding molecular arrangements.[212.1] The automated analysis of data generated from modern X-ray crystallography beamlines presents new challenges, as the volume and rate of data have increased dramatically. This necessitates the evolution of data analysis techniques, where AI can play a critical role in managing and interpreting large datasets.[213.1] The role of AI in crystallography extends to various applications, including predicting crystallizability and generating macromolecular structures. Machine learning is increasingly integrated into expert systems that forecast experimental outcomes and streamline data analysis processes.[113.1] This integration not only enhances the accuracy of predictions but also accelerates the overall research workflow in crystallography.[114.1] Furthermore, the synergy between time-resolved crystallography and machine learning is expected to unlock new predictive capabilities for understanding protein kinetics and molecular dynamics. By combining dynamic structural data with advanced machine learning techniques, researchers can gain deeper insights into allosteric communication and other critical biological processes.[224.1]References
[2] Crystallography - Wikipedia — Crystallography is the branch of science devoted to the study of molecular and crystalline structure and properties. The word crystallography is derived from the Ancient Greek word κρύσταλλος ( krústallos ; "clear ice, rock-crystal"), and γράφειν ( gráphein ; "to write"). [ 2 ]
[4] Crystallography | Definition & Facts | Britannica — Crystallography, branch of science that deals with discerning the arrangement and bonding of atoms in crystalline solids and with the geometric structure of crystal lattices. Classically, the optical properties of crystals were of value in mineralogy and chemistry for the identification of substances.
[5] A brief history of crystallography - OUPblog — Crystallography as a science has a long and venerable history going back to the 17 th century when the sheer beauty of the symmetry of crystals suggested an underlying order of some kind. For the next three centuries, our knowledge of what crystals actually were was based on conjecture and argument, with a few simple experiments thrown in. From their symmetry and shapes it was argued that
[7] Current trends and advancements in crystallization and single-crystal ... — The advancement of single-crystal structural analysis has emerged as a pivotal technology surpassing spectroscopic methods in revealing the intricate structural details of organic small molecules, including crystal packing and stereochemical configurations. This review highlights the significance of advancements in single-crystal structural analysis techniques, paving the way for groundbreaking innovations in molecular design and materials science, and predicts a bright future for the field with new technologies. The journey to deciphering the complex structures of small organic molecules begins with the selection of the appropriate diffraction technique, primarily single-crystal X-ray diffraction (SCXRD), complemented by advanced analytical strategies. In the realm of contemporary research, advancements in single-crystal structural analysis techniques are pivotal for delineating the intricate details of organic small molecules, with significant implications across disciplines such as chemistry, biology, agronomy, and medicine.
[9] X-ray crystallography over the past decade for novel drug discovery ... — However, other structural biology techniques are useful not only to overcome the major limitation of X-ray crystallography, but also to provide complementary structural data that is useful in drug discovery. 2. Integration of X-ray crystallography with other biophysical structure determination methods – applications in the investigation of structural aspects of drug targets The main technique used to determine 3D structures of target protein is X-ray crystallography, which provided the basis for development of techniques and software used for structure solution. However, other structural biology techniques are going to be used more extensively not only to overcome the major limitation of X-ray crystallography, that is the availability of diffraction quality crystals, but also to provide complementary structural data that is useful in drug discovery.
[14] (IUCr) - The success story of crystallography† — 1. Introduction. The observation of X-ray diffraction by Friedrich, Knipping & Laue (Friedrich et al., 1912) is one of the most important discoveries in the history of science, with monumental consequencies.It opened the path for the development of modern solid-state physics and materials science, including mineralogy, chemistry and molecular biology, i.e. all the science describing the
[27] Unravelling crystal growth of nanoparticles - Nature — The crystallization of nanoparticles is observed with single-particle resolution via electron microscopy. The growth modes are explained via computer simulations, unifying the understanding of
[29] Nanomaterials: An overview of synthesis, classification ... — Thus, according to refs.[5-7] nanomaterials are substances that are between 1 and 100 nm in size, at least in one of the three dimensions and must be greater than 60 m 2 c m 3 $60\frac{{m}^{2}}{c{m}^{3}} ... Crystallography can be used to determine the structural organization of nanoparticles using powder x-ray diffraction, electron
[32] Crystals and laws of crystallography - Science Info — Crystallography is the branch of science that deals with the arrangement and bonding of atoms in crystalline solids, as well as the geometric structure of crystal lattices. Crystallography is based on three fundamental laws which are also known as laws of crystallography. These are as follows: 1. Law of constancy of interfacial angle 2.
[52] Timeline of crystallography - Wikipedia — 1915 - William and Lawrence Bragg published the book X rays and crystal structure and shared the Nobel Prize in Physics "for their services in the analysis of crystal structure by means of X-rays." 1936 - Peter Debye won the Nobel Prize in Chemistry "for his contributions to our knowledge of molecular structure through his investigations on dipole moments and on the diffraction of X-rays and electrons in gases." 1945 - The crystal structure of the perovskite BaTiO3 was first published by Helen Megaw based on barium titanate X-ray diffraction data. "The structure of some crystals as indicated by their diffraction of X-rays". L. "X rays and crystal structure". "Automated electron diffraction tomography – a new tool for nano crystal structure analysis".
[53] The success story of crystallography - PubMed — The theoretical foundations were available by 1920. The subsequent success of crystallography was then due to the development of diffraction equipment, the theory of the solution of the phase problem, symmetry theory and computers. The many structures becoming known called for the development of crystal chemistry and of data banks.
[56] Student Question : What are the historical developments that have ... — Student Question : What are the historical developments that have shaped the field of crystallography? What are the historical developments that have shaped the field of crystallography? Sign up to see the full answer This discovery laid the groundwork for the use of X-rays in studying crystal structures. These historical developments have not only advanced the field of crystallography but have also had profound implications for our understanding of the material world, influencing disciplines such as solid-state physics, mineralogy, and molecular biology. Group your QuickTakes into class folders by semester for easier studying, powered by AI. Using AI, QuickTakes auto-generates an outline, study guide, glossary, practice questions, and a complete transcript within seconds.
[57] Timeline of X-ray crystallography - canonica.ai — The period from 1950 to 1970 was marked by significant breakthroughs in the application of X-ray crystallography to biological macromolecules. In 1953, James Watson and Francis Crick proposed the double helix structure of DNA, based on X-ray diffraction data obtained by Rosalind Franklin and Maurice Wilkins.
[59] (IUCr) - The success story of crystallography† — Diffractionists usually place the birth of crystallography in 1912 with the first X-ray diffraction experiment of Friedrich, Knipping and Laue. This discovery propelled the mathematical branch of mineralogy to global importance and enabled crystal structure determination. Knowledge of the geometrical structure of matter at atomic resolution had revolutionary consequences for all branches of
[85] Advances and challenges in time-resolved macromolecular crystallography ... — Advances in time-resolved crystallography have made it possible to capture dynamics in biomolecules: large and small, fast and slow. Brändén and Neutze review techniques and concepts that have emerged from recent work at x-ray free electron laser sources and are now being applied in other settings and to a growing number of biological systems.
[86] The current role and evolution of X-ray crystallography in drug ... — X-ray crystallography remains an essential source of structural biology data for drug discovery. Recent advances in biochemical, spectroscopic, and bioinformatic methods, along with the integration of AI techniques, hold the potential to revolutionize drug discovery when effectively combined with robust data management practices.
[89] Encapsulated Nanodroplet Crystallization of Organic-Soluble Small Molecules — Single-crystal X-ray diffraction (SCXRD) allows for the direct analysis of crystalline small molecules, providing structural information with sub-Ångstrom resolution,1 de novo absolute stereochemistry assignment (via anomalous dispersion),2 and detailed information on intermolecular interactions and structural packing motifs. Modern in-house single-crystal diffraction instrumentation (e.g
[90] Encapsulated Nanodroplet Crystallization of Organic-Soluble Small Molecules — The routine crystallization of small molecules for single-crystal X-ray analysis remains a considerable experimental challenge. We report a general method for the high-throughput nanoscale crystallization of organic-soluble small molecules: encapsulated nanodroplet crystallization (ENaCt). ENaCt provides crystals suitable for X-ray analysis, allowing structural and de novo absolute
[91] From Powders to Single Crystals: A Crystallographer's Toolbox for Small ... — Abstract Although the crystal structures of small-molecule compounds are often determined from single-crystal X-ray diffraction (scXRD), recent advances in three-dimensional electron diffraction (3DED) and crystal structure prediction (CSP) methods promise to expand the structure elucidation toolbox available to the crystallographer.
[93] Recent developments in phasing and structure refinement for ... — Summary Central to crystallographic structure solution is obtaining accurate phases in order to build a molecular model, ultimately followed by refinement of that model to optimize its fit to the experimental diffraction data and prior chemical knowledge. Recent advances in phasing and model refinement and validation algorithms make it possible to arrive at better electron density maps and
[94] Recent applications of protein crystallography and structure-guided ... — Recent applications of protein crystallography and structure-guided drug design - ScienceDirect Recent applications of protein crystallography and structure-guided drug design Technological advances to increase the throughput of purified protein production and co-crystallization of target proteins with small molecules have helped to solidify the role that structure via crystallography has on drug discovery. The intent herein is to supplement the previous general reviews and further illustrate the increasing impact of protein crystallography on drug discovery by providing an up-to-date overview of selected examples of structure-guided drug design (SGDD) reported since the beginning of 2003. The genesis of high-throughput structure-based drug discovery using protein crystallography Structure-based drug design (SBDD) is a commonly used method in rational drug design (Anderson, 2003; Williams et al., 2005).
[95] Macromolecular crystallography from an industrial perspective - the ... — Another development which may change the landscape for X-ray crystallography in structure-based drug discovery are the recent advances in deep-learning-based structure prediction tools, such as AF2 and trRosetta.
[113] Machine learning applications in macromolecular X-ray crystallography — Abstract After more than half a century of evolution, machine learning and artificial intelligence, in general, are entering a truly exciting era of broad application in commercial and research sectors. In X-ray crystallography, and its application to structural biology, machine learning is finding a home within expert and automated systems, is forecasting experiment and data analysis outcomes
[114] Recent Advances in the Application of Machine Learning to Crystal ... — This review offers a concise overview of the application of machine learning techniques in crystallization, focusing on the past five years. Our analysis of the literature indicates that machine learning has accelerated the prediction of crystal structures by streamlining the generation and evaluation of structures.
[126] Applications Of Crystallography In Materials Science — Crystallography is a unique scientific field that is essential in understanding the structure of crystals. In materials science, crystallography plays a vital role in understanding the properties and behavior of materials. The study of crystallography in materials science is essential in designing materials with specific properties and ensuring that these materials can perform their intended
[128] PDF — Crystallography in Materials Science plays a vital role in materials science, allowing researchers to characterize the structure of various materials, including metals, ceramics, and semiconductors.
[132] Applications Of Crystallography - Socratica — Socratica Related Topics:Crystallography Applications Of Crystallography Topic: materials_science\crystallography\applications_of_crystallography Crystallography, a pivotal branch of materials science, focuses on the arrangement of atoms in crystalline solids and the geometric properties of these formations. Introduction to Crystallography: Crystallography is the scientific study of crystal structures and properties. Fundamental Techniques: where n is the order of the reflection, λ is the wavelength of the X-ray, d is the distance between atomic layers in the crystal, and θ is the angle of incidence of the X-ray. Nanotechnology: In nanotechnology, crystallography is used to understand and manipulate the atomic arrangements in nanomaterials. Biology: Beyond pharmaceuticals, crystallography is essential for revealing the structures of biological macromolecules, such as proteins, nucleic acids, and viruses. © Copyright Socratica 2024
[140] Reaching the potential of electron diffraction - Cell Press — In X-ray crystallography, these advances include serial synchrotron techniques and X-ray free-electron laser (XFEL) sources, enabling time-resolved studies that provide molecular movies of biomolecular dynamics. 1, 2 Developments in electron detectors, electron microscope optics, computer hardware, and image correction and analysis software
[142] Current trends and advancements in crystallization and single-crystal ... — The advancement of single-crystal structural analysis has emerged as a pivotal technology surpassing spectroscopic methods in revealing the intricate structural details of organic small molecules, including crystal packing and stereochemical configurations. This review highlights the significance of advancements in single-crystal structural analysis techniques, paving the way for groundbreaking innovations in molecular design and materials science, and predicts a bright future for the field with new technologies. The journey to deciphering the complex structures of small organic molecules begins with the selection of the appropriate diffraction technique, primarily single-crystal X-ray diffraction (SCXRD), complemented by advanced analytical strategies. In the realm of contemporary research, advancements in single-crystal structural analysis techniques are pivotal for delineating the intricate details of organic small molecules, with significant implications across disciplines such as chemistry, biology, agronomy, and medicine.
[148] Challenges and Opportunities for New Protein Crystallization Strategies ... — The lack of generalized methods for high quality crystal production is still a major bottleneck in the process of macromolecular crystallization. This review provides a brief introduction to SBDD and describes several macromolecular crystallization strategies, with an emphasis on advances and challenges facing researchers in the field today.
[149] Advancements (and challenges) in the study of protein crystal ... — Another objective of this paper is to point-out some biochemical aspects of the protein crystallization, such as bond selection mechanism (BSM) of protein crystal nucleation and growth and the effect of electric fields exerted on the process. Finally, an in-silico study on crystal polymorph selection is reviewed.
[150] An Overview of Biological Macromolecule Crystallization - PMC — The three stages of crystallization common to all molecules (Figure 1) are nucleation, crystal growth and cessation of growth [9 - 12]. During nucleation an adequate amount of molecules associate in three dimensions to form a thermodynamically stable aggregate, the so called critical nucleus, which provides surfaces suitable for crystal growth.
[163] Crystallography - an overview | ScienceDirect Topics — The fundamental concepts, describing the crystal structure, are the space lattice, the pattern, the structural unit or motif and the unit cell. A space lattice is made up of a three-dimensional array of points (nodes), of infinite size, obtained by the displacement in space of three non-coplanar vectors, a , b and c.
[164] Crystallography: Understanding Crystal Structures - Turn2Engineering — Crystallography: Understanding Crystal Structures - Turn2Engineering In this guide, we explore the fundamentals of crystallography, discuss its evolution and significance, and examine its critical role in modern material science and mechanical engineering. Crystallography is the study of the arrangement, symmetry, and structure of crystals. Through various experimental and computational methods, crystallography reveals how the internal structure of materials influences their mechanical, thermal, and electrical behavior. This understanding is crucial for engineering applications where the performance of a material is directly linked to its crystal structure. The insights gained from crystallography have far-reaching applications in both material science and mechanical engineering. By understanding crystal structures, engineers can optimize materials for a variety of high-performance applications.
[165] PDF — Yak15 Fundamentals of crystallography and mineralogy : study aid / T.Yu. Yakich ; Tomsk Polytechnic University. - Tomsk : TPU Publishing House, 2022. - 198 p. ISBN 978-5-4387-1077-6 The manual outlines the terms, concepts, basic principles and laws of crystallography, the mechanisms for describing the symmetry of crystals, the
[173] Nanostructural metallic materials: Structures and mechanical properties — The length scale effects of crystals and MGs influence the mechanical behaviors and properties of SNDP-GC materials. The in-depth studies unveil that compared to the nano-sized structural units (<100 nm), the mechanical behaviors and properties of materials with the structural units between 1 nm and 10 nm are totally different.
[174] Crystal Engineering Strategies for Tailoring Mechanical Properties of ... — Crystal engineering has emerged as a promising approach for designing materials with tailored mechanical properties, enabling advancements in various fields such as aerospace, automotive, and construction. ... One key strategy involves controlling the crystal structure at the atomic level through techniques such as alloying, doping, and phase
[194] (PDF) X-Ray Diffraction: Instrumentation and Applications - ResearchGate — X-ray diffraction (XRD) is a powerful nondestructive technique for characterizing crystalline materials. It provides information on structures, phases, preferred crystal orientations (texture
[195] X-ray Diffraction Imaging of Deformations in Thin Films and Nano ... — The X-ray imaging of strains has made very impressive progress in recent years. On the one hand, progress in optical elements for focusing X-rays now makes it possible to carry out X-ray diffraction mapping with a resolution in the 50-100 nm range, while lensless imaging techniques reach a typical resolution of 5-10 nm.
[196] Integrating chemical engineering and crystallographic texturing design ... — Herein, we demonstrate that the integration of chemical engineering and crystallographic texturing design strategies into a Bi 0.5 Na 0.5 TiO 3-based system provides a highly effective approach to address these challenges.
[197] Crystallography: Understanding Crystal Structures - Turn2Engineering — Crystallography: Understanding Crystal Structures - Turn2Engineering In this guide, we explore the fundamentals of crystallography, discuss its evolution and significance, and examine its critical role in modern material science and mechanical engineering. Crystallography is the study of the arrangement, symmetry, and structure of crystals. Through various experimental and computational methods, crystallography reveals how the internal structure of materials influences their mechanical, thermal, and electrical behavior. This understanding is crucial for engineering applications where the performance of a material is directly linked to its crystal structure. The insights gained from crystallography have far-reaching applications in both material science and mechanical engineering. By understanding crystal structures, engineers can optimize materials for a variety of high-performance applications.
[198] Student Question : What are the environmental and industrial ... — By understanding the structural properties of materials, researchers can design processes that facilitate recycling and the use of alternative feedstocks, such as waste-to-energy ash. Energy Solutions: Advanced materials characterized through crystallography are key to addressing challenges in sustainable energy. For example, the development of
[199] (IUCr) Crystallography and sustainability — Crystallography and sustainability. The 2015 American Crystallographic Association Transactions Symposium on Crystallography for Sustainability took place in Philadelphia on 26 July 2015. This multidisciplinary symposium focused on the cutting edge impact of crystallography-based research on global aspects of the sustainability of world resources, including green chemistry, the globalization
[200] PDF — 37421/2169-0022.2024.13.662 Environmental Sustainability in Materials Engineering: Challenges and Innovations Gheorghe Taniwaki* Department of Mathematics and Physics, University of Cluj-Napoca, Cluj-Napoca Romania Introduction In the realm of materials engineering, the pursuit of environmental sustainability has emerged as a pivotal challenge and a driving force for innovation. Materials engineering is intricately linked to environmental sustainability through its influence on resource consumption, energy use and waste generation and greenhouse gas emissions. Despite these challenges, materials engineers are at the forefront of developing innovative solutions that promote environmental sustainability. Innovations in nanotechnology have led to the development of materials with enhanced properties and reduced environmental impact. Looking ahead, the field of materials engineering is poised to make significant strides in environmental sustainability through continued research, innovation and collaboration.
[201] Eco Breakthroughs: Sustainable Materials Transforming the Future ... - MDPI — Additionally, a bibliometric analysis of 545 studies on sustainable materials published between 1999 and 2023 was conducted based on eight criteria, namely trend, source, author, country, keywords, thematic, co-citation, and content. These studies collectively contribute to the literature on recycling and eco-design, highlighting the importance of sustainable materials management practices in mitigating environmental impacts and promoting a circular economy. As sustainable materials transition from foundational research to application-focused studies, recent advancements in biodegradable polymers and nanocellulose demonstrate the field’s responsiveness to pressing environmental concerns. Khalid, M.Y.; Al Rashid, A.; Arif, Z.U.; Ahmed, W.; Arshad, H.; Zaidi, A.A. Natural fiber reinforced composites: Sustainable materials for emerging applications.
[207] 21st century challenges in chemical crystallography. I : History and ... — The challenges which will arise from the acquisition of ever larger databases are considered and the potential impact of artificial intelligence techniques stressed. ... The coupling of crystallography and quantum chemical calculations provides detailed information about electron distributions in crystals and has resulted in a more detailed
[208] Advances and challenges in time-resolved macromolecular crystallography ... — Time-resolved crystallography can reveal time-dependent structural changes that occur within protein crystals, yielding chemical insights in unparalleled detail. Serial crystallography approaches developed at x-ray free-electron lasers are now routinely used for time-resolved diffraction studies of macromolecules.
[211] Crystallography-Informed AI Achieves World-Leading Performance in ... — Crystallography-Informed AI Achieves World-Leading Performance in Predicting Novel Crystal Structures | Innovations/Technologies | Company | Blog Posts | Panasonic Newsroom Global Panasonic Group Diversity, Equity & Inclusion (DEI) Policy Development of ShotgunCSP: a crystal structure prediction algorithm combining machine learning and first-principles calculations A machine learning algorithm for predicting crystal symmetry dramatically improves the performance of structural predictions for complex and large-scale crystal systems. A research team from the Institute of Statistical Mathematics and Panasonic Holdings Corporation has developed a machine learning algorithm, ShotgunCSP, that enables fast and accurate prediction of crystal structures from material compositions. Figure 2: The accuracy of crystal structure prediction for large-scale systems has dramatically improved through the narrowing down of space groups and Wyckoff positions using machine learning.
[212] AI can solve the crystallographic phase problem — The 3D structure of molecules in a crystal can be determined by deep-learning artificial intelligence. Credit: Adapted from A. S. Larsen, T. Rekis, A. Ø. Madsen, Science 385, 522 (2024) As x rays scatter off a crystalline sample, detectors measure their intensity but are unable to measure their phase information.
[213] Machine learning applications in macromolecular X-ray crystallography — The automated analysis of the wealth of data arising from modern MX beamlines, as illustrated above, presents a whole new set of challenges. In recent years, a rather straightforward brute-force approach to automated data analysis has been challenged by the evolution of beamline technologies resulting in extraordinary data rates and data volumes from the latest high frame rate (>100 fps) and
[224] Filling data analysis gaps in time-resolved crystallography by machine ... — There is a growing understanding of the structural dynamics of biological molecules fueled by x-ray crystallography experiments. Time-resolved serial femtosecond crystallography (TR-SFX) with x-ray Free Electron Lasers allows the measurement of ultrafast structural changes in proteins. Nevertheless, this technique comes with some limitations.
[233] Data-driven challenges and opportunities in crystallography — The rise in structures determined by these new methods is accompanied by increasing challenges associated with storage, analysis and accessibility of data [20 - 23].The Electron Microscopy Public Image Archive has been established to facilitate the public archival of electron microscopy and diffraction data .Likewise, data repositories like the coherent X-ray imaging data bank are
[249] PDF — The determination of a crystal structure consists of several steps all of which pose their individual challenges: After crystal growth, unit cell determination, data collection, data reduction, space group determination and structure solution, the crystallographer has obtained atomic coordinates for some or all non-hydrogen atoms. Frequently
[251] Analysis of the quality of crystallographic data and the limitations of ... — Here we use the available crystal structures of members of the glutamate transporter family to illustrate the importance of inspecting the data that underlie the structural models. Crystal structures of glutamate transporters in multiple different conformations have been solved, but most structures were determined at relatively low resolution