Room temperature and serial crystallography and dynamics

Chairs: Sebastian Günther (DESY, Hamburg, DE), Dean Lang (MAX IV, Lund, SE)

Understanding the atomistic motions of macromolecules by crystallography historically relies on inferring its movements as the molecule transitions between an ensemble of stable and metastable states that can be cryo-trapped. But this method cannot reveal motions between higher-energy states and presumes the energy landscape at cryo-temperatures does not differ from that under physiological conditions. Serial and ambient-temperature crystallography are becoming a standard method for resolving high-resolution structures at modern x-ray sources and the derived structures provide complimentary data to those obtained using traditional cryo-crystallography while maintaining the protein nearer to its physiological state. Combining these methods with reaction-initiation techniques such as photoactivation or mixing has also enabled us to observe the dynamic motions of macromolecules from femtoseconds to seconds. This microsymposium will focus on recent scientific and methodological developments in all areas of serial, ambient temperature and time-resolved crystallography and how these lead to an improved understanding of macromolecular function. 

Software developments in MX and Cryo-EM including AI / Machine Learning

Chairs: Maria Fando (STFC-UKRI, Oxford, UK), Isabel Uson (IBMB-CSIC, Barcelona, ES)

This microsymposium explores recent advances in software tools and methodologies for macromolecular crystallography (MX) and cryo-electron microscopy (cryo-EM). The session highlights innovative developments in structural biology software, focusing on algorithms and tools that enhance an integrative view of structure determination.

Infectious and neglected diseases

Chairs: Nicholas Furnham (LSHTHM, London, UK), Matthias Wilmanns (EMBL Hamburg, DE)

Structural studies in enzymology

Chairs: Isabel Bento (EMBL Hamburg, DE), Matthias Bochtler (IIMCB, Warsaw, PL)

Enzymes play a fundamental role in biological processes, and understanding their mechanisms at atomic resolution is essential for deciphering their function and regulation. This micro symposium will highlight the latest advances in structural studies of enzymatic systems, covering a broad range of techniques including X-ray crystallography, cryo-electron microscopy (cryo-EM), small angle X-ray Scattering (SAXS) and nuclear magnetic resonance (NMR) spectroscopy. We will explore how these methods, often complemented by computational modeling and biophysical approaches, provide detailed insights into enzyme dynamics, catalysis, allosteric regulation, and inhibitor design. By bringing together researchers utilizing diverse structural strategies, this session aims to promote discussions on challenges and novel methodologies in enzymology.

Fragment screening and structural based drug discovery

Chairs: to be confirmed

Electron diffraction of macromolecules

Chairs: Xiaodong Zou (Stockholm U, SE), + to be confirmed

Cross-method structural studies

Chairs: Eilis Bragginton (Diamond LS, Didcot, UK), + to be confirmed

The new role of experiments in the age of protein fold prediction

Chairs: to be confirmed

Structure-property relationships in materials

Chairs:to be confirmed

Molecular structures with material properties

Chairs: Marlena Gryl (Jagiellonian U, Krakow, PL), Rebecca Scatena (Diamond LS, Didcot, UK)
Speakers: Michelle Ernst (U Zurich, CH), Konrad Szaciłowski (AGH U Krakow, PL)

This microsymposium delves into the intricate relationship between molecular structures and material properties, bridging insights from chemistry, materials science, and physics. It will highlight how molecular architecture, bonding, and functionalization drive macroscopic behavior, shaping the fields of crystal engineering and data-driven modelling. Emphasizing both experimental and computational approaches, it will showcase innovative strategies for predicting, tailoring, and optimizing material properties for diverse applications.

Materials for energy storage and conversion

Chairs: Laure Monconduit (U Montpellier, FR), + to be confirmed

Intermetallic compounds and derivatives

Chairs: Yaroslav Tokaychuk (U Lviv, UA), + to be confirmed

From crystal structure to magnetic structure​

Chairs: Françoise Damay (LLB-CEA, Paris, FR), Khrystyna Miliyanchuk (U Lviv, UA)

This microsymposium will highlight relationships between crystal structures and magnetic orderings, including, but not limited to, phenomena like multiferroicity, magnetic frustration, or magneto-elastic-coupling. Examples of topics range from cases where crystal structure is used as a tool to tune magnetic properties, to studies for which symmetry analysis gives a significant insight on the degrees of freedom at play in the magnetic ordering.

Inorganic crystal structure investigation using electron diffraction

Chairs: Louisa Meshi (Ben-Gurion U Negev, Beersheba, IL), + to be confirmed

Crystallography of minerals in the Universe

Chairs: Przemyslaw Dera (U Hawai, Honolulu, US), + to be confirmed 

Crystallographic methods to rescue natural and cultural heritage

Chairs: Klaudia Hradil (TU Vienna, AT), Alicja Rafalska-Łasocha (Jagiellonian U, Krakow, PL) 

This microsymposium deals with the crystallographic study of atomic and molecular structures of cultural and natural objects, hence playing a crucial role in preserving and restoring both natural and cultural heritage. By analysing the composition and degradation mechanisms of ancient artifacts, historical buildings, and natural minerals, crystallographic methods contribute to conservation efforts with precision and scientific accuracy. In the field of cultural heritage, crystallography aids in the identification of materials used in artifacts such as ceramics, paintings, and manuscripts. X-ray diffraction (XRD) and synchrotron radiation techniques help determine the crystalline phases of pigments, binding agents, and corroded metals, enabling restorers to select appropriate conservation treatments. Moreover, these methods assist in detecting forgeries by comparing material compositions with historical references.  For natural heritage, crystallographic techniques contribute to understanding mineralogical changes in geological formations, fossils, and even meteorites. They help assess environmental impacts, such as acid rain effects on historical monuments made of limestone and marble, guiding strategies for protection and maintenance. Additionally, crystallographic studies assist in stabilising fragile structures by identifying weathering processes and suggesting suitable restoration materials.

Novel advances in quantum crystallography

Chairs: Anna Krawczuk (U Göttingen, DE), Florian Kleemiss (RWTH-Aachen, DE)

This microsymposium highlights the synergy between theoretical and experimental approaches in advancing our understanding of chemistry and physics through the lens of quantum crystallography. It will focus on recent developments where theoretical models inform experimental design and vice versa, showcasing the collaborative nature of modern research in this field. The contributions highlighting the importance of experimental data quality and applications of different quantum crystallography models are welcome.

Quantum mechanical models for disorder, dynamics, and diffuse scattering

Chairs: Anders Østergaard Madsen (U Copenhagen, DK), + to be confirmed

Aperiodic order and complex superstructures

Chairs: Julia Dshemuchadse (Cornell U, New York, US), + to be confirmed

Surfaces, interfaces and ultrathin films

Chairs: Julian Ledieu (U Lorraine, Nancy, FR), Hem Raj Sharma (U Liverpool, UK)

The microsymposium will focus on the structural determination of surfaces, thin films, and interfaces for a wide range of materials ranging from binary alloys, high entropy alloys to quasiperiodic compounds to name a few. It will also showcase the latest development on complex nanoarchitectures formed within ultrathin films. Results highlighting the structure-physical property relationship of surfaces, thin films and interfaces will be also of great interest.

Short-range order as seen by different techniques

Chairs: Wojciech Slawinski (U Warsaw, PL), + to be confirmed

Dynamics and disorder in complex systems and/or under extreme conditions

Chairs: Daniel Chaney (ESRF, Grenoble, FR), Ella Schmidt (U Bremen, DE)

This microsymposium will focus on recent advances in the study of dynamic behaviour, atomic disorder and the coupling that exists between them in complex systems formed under, or subjected to, extreme or unconventional conditions. "Extreme or unconventional conditions" are broadly defined to cover a wide range of non-ambient environments such as He-cryogenic or ‘extreme' elevated temperatures (<80K or >500K), high pressure, applied electromagnetic fields, uniaxial strain and various in-situ gas or electrochemical environments as well as any other non-standard settings or combinations of them. Aside from experimental studies, any contributions that cover novel computational or theoretical approaches aiming to further our understanding of dynamics and disorder in complex systems under extreme conditions are also welcomed.

Disordered and defective molecular systems, effect on chemical properties

Chairs: Hanna Boström (Stockholm U, SE), Stefano Canossa (ETH Zurich, CH)

Disorder and defects are increasingly recognized for their key role in defining the real properties of materials, and for the potential of achieving novel functions by their synthetic control. This microsymposium showcases contributions covering these research topics at fundamental and applied levels, with a focus on materials assembled from molecular building blocks.

Supramolecular interactions behind crystal engineering

Chairs: Agnieszka Janiak (Adam Mickiewicz U, Poznan, PL), + to be confirmed

The complex world of multicomponent crystals

Chairs: Kateryna Terebilenko (Kyiv National U, UA), Consiglia Tedesco (U Salerno, IT)

Insight into the crystal: crystal forms, isostructurality, symmetry, chirality

Chairs: Petra Bombicz (TTK-MTA, Budapest, HU), Leopoldo Suescun (U Republica, Montevideo, UY)

Insight into the crystal: an enhanced comprehension of crystals’ internal structure makes possible the deeper understanding of the relationship between structure and macroscopical properties. It paves the way for the development of new materials with desired properties for diverse applications. Examination of the solid form landscape can be performed experimentally, computationally and by database mining. Exploration of the molecular structure and the arrangement of the molecules in the crystals unveils emerging crystal forms, polymorphism and isostructurality, appearing molecular and crystal symmetry relations, as well as chirality. Solid form discovery provides a wealth of knowledge for controlling crystal properties by crystal engineers.

Molecular structure and chemical bonding

Chairs: Christian Lehmann (MPI-Mülheim, DE), Teresa Duarte (U Lisbon, PT)

Impact of non-covalent interactions on dynamics in molecular crystals

Chairs: Amy Hall (Durham U, UK), Izabela Madura (Warsaw U Technology, PL)

This microsymposium will focus on the understanding and use of non-covalent interactions (not limited to hydrogen bonds, halogen bonds, and aromatic interactions) and their influence on crystal dynamics. Structural dynamics, including polymorphic changes, the cocrystal/salt continuum, temperature and pressure effects on molecular crystals are also of interest.

Polymorphism and phase transitions

Chairs: Alessia Bacchi (U Parma, IT), Szymon Sobczak (Adam Mickiewicz U, Poznan, PL)

Polymorphism and structural phase transitions play a crucial role in understanding the relationship between crystal structure and physicochemical properties, shaping the potential applications of a wide range of materials. This microsymposium will highlight advances in experimental and computational approaches aimed at elucidating polymorph behaviour and phase transitions, with particular emphasis on how external conditions such as pressure, temperature and crystallization environment drive structural transformations or polymorph stabilization. Contributions are encouraged from all areas of crystallography, including studies on organic, inorganic, and hybrid metal-organic materials, as well as emerging methodologies that provide deeper insights into the structure–property relationships governing polymorphic behavior and phase stability.

Crystallography in the world of mechanochemistry

Chairs: Dritan Hasa (U Trieste, IT), + to be confirmed

Designing the void: structural mastery in advanced porous materials

Chairs: Volodymyr Bon (TU Dresden, DE), + to be confirmed

Nucleation and crystal growth

Chairs: José Gavira (IACT-CSIC, Granada, ES), + to be confirmed

AI in crystallography

Chairs: Arnt Kern (Bruker AXS, DE), Rosanna Rizzi (IC-CNR, Bari, IT)

Challenges of light sources, neutrons and XFEL

Chairs: Alke Meents (DESY, Hamburg, DE), + to be confirmed

In situ and in operando diffraction; time-resolved techniques

Chairs: Mattia Gaboardi (U Rome Tor Vergata, IT), Boby Joseph (Elettra, Trieste, IT)

The widespread use of diffraction methods, combined with the increasing flux of synchrotron and neutron sources and relentless advancements in detectors and sample environments, is making time-resolved experiments extremely attractive and very effective for material characterization. In-situ high-pressure and temperature-dependent studies are vital for understanding the behaviour of materials and nanostructures under diverse thermodynamic conditions. Furthermore, operando studies under real working conditions are revolutionizing our understanding across a wide range of fields. These include, but are not limited to, the development of novel ion-batteries and energy storage devices, advanced sensors, and gas storage materials such as for CO2 capture, as well as technologies that benefit the environment and air quality, among others. In this microsymposium we aim to bring together researchers and expertise to foster collaboration and discuss the latest advancements in this rapidly evolving field.

Advanced and new techniques to study inorganic materials

Chairs: Mariana Klementova (FZU, Prague, CZ), Andrew Stewart (U College London, UK)
 

Powder diffraction on organic compounds

Chairs: Federica Bravetti (U Frankfurt, DE), Maria Spiliopoulou (UKE, Hamburg, DE)

X-ray powder diffraction (XRPD) has demonstrated its applicability and effectiveness in a wide range of material studies. Thanks to recent advancements in methodology, it is now considered as a valuable tool for detecting macromolecular phase transitions, performing quantitative analysis of multicomponent mixtures, and studying structural features and changes in extremely different samples, ranging from small organic molecules to large protein entities. This microsymposium will bring together experts from various fields to share their insights and findings on the application of XRPD to organic materials. Our main focus will be on the significant role of powder diffraction techniques through particular case studies, whether XRPD is used alone or in combination with complementary techniques (e.g. IR, NMR, in silico tools).

Crystallography at high pressure

Chairs: Anna Makal (U Warsaw, PL), + to be confirmed

New developments in electron diffraction

Chairs: Paul Klar (U Bremen, DE), Ute Kolb (U Mainz, DE)

For nearly two decades, modern electron crystallography has revolutionised the structural characterisation of submicrometric to nanosized crystals. Yet, the field continues to evolve with innovative approaches to address emerging structural questions. This microsymposium invites contributions on advancements in all stages of electron diffraction experiments involving both organic and inorganic crystals. Topics of interest include sample preparation, instrumentation, data processing, and data analysis.

Total scattering and Pair Distribution Function analysis

Chairs: Nicola Dengo (U Insubria, Varese, IT), Adam Sapnik (U Copenhagen, DK)

This microsymposium will explore recent advances in total scattering and pair distribution function (PDF) analysis, with a focus on advanced measurements and novel analyses of crystalline, disordered, liquid, and amorphous systems. Topics include method development, innovative data analysis strategies, and interdisciplinary applications, with an emphasis on in situ and in operando measurements, ultra-fast (XFEL) or electron PDF, complex modeling approaches, atomically precise clusters, and simulations of atomic structure.

Quantum mechanics and computational chemistry-based methods of crystallography

Chairs: Anna Hoser (U Warsaw, PL), Horst Puschmann (Durham U, UK)

This microsymposium delves into the integration of quantum mechanics and computational chemistry methods in crystallography, with a focus on advanced tools and techniques for analyzing and interpreting crystallographic data. Topics include the development of algorithms, quantum crystallography models, and software platforms that harness high-performance computing to address complex challenges in the field.

Simulating and predicting structure

Chairs: Lily Hunnisett (CCDC, Cambridge, UK), Jacco van de Streek (Avant-garde Materials Simulation, DE)

Comparing crystal structures in massive datasets

Chairs: Nicholas Francia (CCDC, Cambridge, UK), Martin Lutz (Utrecht U, NL)

The comparison of crystal structures is challenging because they are frequently described in different unit cells and experimental conditions. Key information such as chirality and disorder is often not properly encoded. With the huge number of entries in databases and simulations, the effort also needs to be computationally efficient. This microsymposium will discuss algorithms and applications of crystal structure similarity approaches, emphasizing the challenges presented by large datasets and the comparison of simulated and experimental structures.

How to… successfully apply for funding

Chairs: Matic Lozinšek (JSI, Liubliana, SI), + to be confirmed

Publishing crystallography

Chairs: Bill Clegg (Newcastle U, UK), Chiara Massera (U Parma, IT)

One major aim of crystallographic research is to bring the results into the public domain, and the traditional preferred format is an article in a peer-reviewed journal, which may be printed, electronic, or hybrid. Other approaches include published conference proceedings, personal or institutional websites, and direct personal depositions in structural databases. This microsymposium aims to bring together viewpoints and recommendations of authors, reviewers, and editors to encourage best practices and effective publication, with a main focus on the results of crystal structure determinations in both small-molecule and macromolecular crystallography.

Exploiting crystallographic databases in solving, refining, and validating crystal structures

Chairs: to be confirmed

Potential of online courses in crystallography

Chairs: Kamil Dziubek (U Vienna, AT), Gemma de la Flor Martin (KIT, Karlsruhe, DE)

Speakers: Stefano Canossa (ETH Zurich, CH), Ilaria Gimondi (CCDC, Cambridge)

As digital platforms become increasingly accessible, online courses offer a flexible way to teach and learn crystallography. These courses can offer a wide variety of resources, such as video lectures, interactive tutorials, and virtual labs, allowing students to explore both theoretical concepts and practical applications at their own speed. Additionally, they create opportunities for collaborative learning and provide access to expert instructors and research materials that might otherwise be difficult to access. At the forefront of distance learning are MOOCs (Massive Open Online Courses), which create a free-of-charge, affordable space allowing unlimited participation, offering a flexible learning schedule for students separated by space and time. Crystallographic MOOCs are often run by large-scale facilities like synchrotrons, XFELs, neutron sources, and also by diffractometer vendors. In this microsymposium, we will explore the benefits and challenges of integrating online courses into crystallography education and discuss how they can enrich the learning experience for students at all academic levels.