ACS SPRING 2024 – Many Flavors of Chemistry
17–21 March 2024 New Orleans, LA and Hybrid
The ACS Spring Meeting brings together chemistry experts to exchange ideas and enhance scientific knowledge. The event offers a great chances to share your love for chemistry and connect within a global scientific community.
Session: Celebrating The Life and Legacy of Dr Olga Kennard
This symposium honours Dr Olga Kennard, a pioneering figure in crystallography and visionary leader. Founder of the Cambridge Structural Database and the CCDC, she played a crucial role in advancing structural chemistry. Her contributions include solving the first ATP structure, co-founding the Protein Data Bank, and actively participating in crystallographic communities. A Fellow of the Royal Society, she received numerous awards for her scientific achievements. Beyond science, she had a keen interest in art, architecture, and design, serving as a British Museum Trustee. Join us to celebrate Dr. Kennard’s profound impact on science and society.
Division: CINF
Date/Time: 17th March, 8 AM – 12 PM
Location: Room 342 – Ernest N. Morial Convention Center
| Start Time | Speaker | Title |
| 8:00 | Suzanna Ward | The life of Dr Olga Kennard: A visionary leader |
| 8:15 | Stephen Burley | Protein Data Bank: From Two Epidemics to the Global Pandemic to mRNA Vaccines and Paxlovid |
| 8:35 | Rivka Isaacson | Olga Kennard as an icon of interdisciplinarity |
| 8:55 | Dirk Trauner | The chemist and the architect |
| 9:15 | Lawrence Falvello | Olga Kennard as research mentor in the mid-1970’s: A DNA fragment, dipeptides, an early use of disorder tools, and cannabidiol |
| 9:35 | John Rumble | Olga Kennard and the Cambridge Crystallographic Data Centre: An Inspiration for Modern Scientific Data Science: An Outsider’s View |
| 9:55 | Break | |
| 10:05 | Jeremy Sanders | Olga Kennard: The CSD and wider contributions to the community |
| 12:20 | Carolyn Brock | Approximate symmetry in organic crystal structures having Z’>1 |
| 10:40 | Ian Bruno | From vision through data to knowledge: The insights of Dr Olga Kennard |
| 11:00 | Rajni Bhardwaj | The integration of CCDC Tools into Pharmaceutical Solid form Development |
| 11:20 | Diane Dickie | Teaching Crystallography to Chemistry Students Using the Cambridge Structural Database |
| 11:40 | Jürgen Harter | The future of structural science: Building on Olga Kennard’s enduring legacy |
| 12:00 | End |
Abstracts
The life of Dr Olga Kennard: A visionary leader
Suzanna Ward, The Cambridge Crystallographic Data Centre
Dr Olga Kennard is a true pioneer. Following a shared vision with JD Bernal that the collective use of data would lead to new knowledge and generate new insights, Olga established the Cambridge Structural Database (CSD) in 1965. Today the CSD is a rich resource of trusted data that is relied upon by researchers and educators worldwide in both academia and industry. This presentation will celebrate Olga Kennard’s inspirational career and the steps that led her to create the database. It will provide a short introduction to Olga before we learn more about the impact she had on the world of crystallography, science and beyond.
Protein Data Bank: From Two Epidemics to the Global Pandemic to mRNA Vaccines and Paxlovid
Stephen Burley, RCSB Protein Data Bank
Structural biologists and the Protein Data Bank (PDB) played decisive roles in combating the COVID-19 pandemic. This talk will explain how global three-dimensional (3D) biostructure data was turned into global knowledge, allowing scientists and engineers around the world to understand the inner workings of coronaviruses and develop effective countermeasures against SARS-CoV-2.
State-of-the-art mRNA vaccines, initially designed with guidance from single-particle cryo-electron microscopy structures of the SARS-CoV and MERS-CoV Spike Proteins, benefited more than five billion individuals around the world by preventing viral infections entirely or significantly reducing morbidity and mortality. Structure-guided drug discovery efforts at Pfizer, first initiated in the 2000s in response to the SARS-CoV epidemic and reactivated in 2020 early in the global pandemic, yielded nirmatrelvir — a potent, orally-bioavailable, covalently-acting, peptidomimetic inhibitor of the SARS-CoV-2 Main Protease. This targeted anti-viral drug received Emergency Use Authorization from the United States Food and Drug Administration in December 2021, less than two years following public release of the viral genome sequence. It is used clinically for the treatment of acute SARS-CoV-2 infections in a fixed dose combination with ritonavir and sold under the brand name Paxlovid.
Biomedicine and biotechnology delivered! Bolstered by open access to research data generated with public and private monies, particularly 3D structures of coronavirus proteins and their complexes with one another, with antibodies, and with small-molecule inhibitors archived in the PDB, basic and applied researchers made a difference when the world desperately needed them to succeed. To underscore the importance of these contributions, I quote Dr. Anthony Fauci, former head of the National Institute of Allergy and Infectious Disease, “Show me a person who’s vaccinated, got infected, took Paxlovid and died. I can’t find anybody.”
Olga Kennard as an icon of interdisciplinarity
Rivka Isaacson, King’s College London
The intricate networks of molecules, that collaborate to keep our myriad cellular processes going, rely on many levels of regulation, including feedback loops, transient interactions and shapeshifting. Similarly, when I try to orientate Olga Kennard within the interdisciplinary narrative of X-ray crystallography, archiving molecular structures, creative mentorship, visual design and appreciation, and my own arts-science exploits at the National Portrait Gallery and beyond, it is far from having a linear plot. Here I will weave my memories and experiences with Olga into an exploration of her legacy that inspired the Protein Data Bank (PDB). Alongside its main function of documenting and depicting experimentally-solved macromolecular shapes for public use, which in and of itself requires extensive interdisciplinary skills, the PDB in Europe collaborates with art teachers and students to ground molecular structure within the psyche of artists, with incredibly creative results.
The chemist and the architect
Dirk Trauner, University of Pennsylvania
To imagine a structure and then express it in material form is one of the most satisfying human activities. It is pervasive throughout the arts and crafts, and it is one of the defining features of architecture. It is also at the heart of synthetic chemistry. Using molecular models from the CCDC and PDB databases, I will argue that there are many similarities between synthetic chemistry and architecture, between molecules and buildings. Some of these similarities are obvious and others are imperfect since every comparison between the quantum realm and the macroscopic world can only go so far. There are certainly pronounced differences between chemists and architects apart from the vastly different scales they operate in (meters vs. Ångstroms, i.e., a ten billion-fold difference). Nevertheless, I will try to show that they share experiences and character traits that would make them equally successful in either field.
Olga Kennard as research mentor in the mid-1970’s: A DNA fragment, dipeptides, an early use of disorder tools, and cannabidiol
Lawrence Falvello, Universidad de Zaragoza
The author was a first-year graduate student supervised by Olga Kennard in the mid-1970’s, in what was a small but productive group studying the structural properties of biologically interesting compounds. Olga’s ability to undertake challenging, interesting problems led to the study of a variety of structures involving different difficulties with different, novel solutions. The author’s first successful structure analysis was that of cannabidiol, for which there was evidence of anti-epileptic activity. Structure solution by direct methods encountered difficulties caused by pseudo-symmetry, as will be described. A second structure, that of dicyclohexylammonium arsonomethylphosphonate, had whole-body disorder for which the disorder tools using constraints and restraints in the program Shelx76 were found to be key to successful refinement. In addition to two dipeptides, serylglycine and alanylserine, an ongoing project in the group was directed to the structure analysis of the deoxy tetranucleotide d(A-T)2, in which the author was involved in the isolation of the compound using column chromatography.
Concomitant with the activities of the research group were those of the much larger staff of the Cambridge Crystallographic Data Centre. The research group had access to batch-mode searches in the data base, using BibSer and ConnSer — a luxury that presaged today’s widespread use of the CSD as an integral component of research programs in structural chemistry.
Olga Kennard and the Cambridge Crystallographic Data Centre: An Inspiration for Modern Scientific Data Science: An Outsider’s View
John Rumble, R&R Data Services
Over the last five decades, every area of science has become data oriented, an incredible achievement that was anticipated by a few visionaries, such as Vannevar Bush, David Lide, and Olga Kennard. This ACS Symposium is a perfect place to reflect on Olga’s and the Cambridge Crystallographic Data Centre’s work that has heavily influenced today’s scientific data science, as viewed by an outsider. These contributions include 1) the importance of metadata and metadata standards in reporting a scientific measurement; 2) building a community-driven data repository and addressing its long-term support; 3) mandatory data deposition as a requirement for scientific publication; 4) professionalism of scientific data work; 5) international cooperation on scientific data work; and 6) support of quality assessment of scientific data. I will briefly describe the importance of each of these contributions and give examples of their continuing contributions in chemistry and other scientific disciplines.
Olga Kennard: The CSD and wider contributions to the community
Jeremy Sanders, University of Cambridge The Cambridge Structural Database grew out of Olga’s crystallographic work in the Cambridge Chemistry Department, initially simply as a compendium of crystal structures. But it was potentially so much more: it seemed that it contained the answers to the whole of chemistry, if only we knew how to ask the questions. There was much more to Olga than crystallography. She made great contributions to Cambridge architecture and community life through her house, the CCDC and a synagogue, and was a Trustee of the British Museum.
Approximate symmetry in organic crystal structures having Z’>1
Carolyn Brock, University of Kentucky
Analyses of entries in the CSD have revealed that approximate symmetry often relates molecules and ions that are chemically identical but crystallographically independent. In less than 10% of those structures are the deviations from higher symmetry small enough to suggest an incorrect choice of space group. In a few structures a transition with increased temperature to a higher symmetry structure is known or can be assumed to occur. In most cases, however, the relationships between the Z’>1 independent molecules are both obvious and obviously approximate.
Surveys of high-quality (R≤0.050), Z’>1 organic structures in space groups #1 (P1) and #7 (Pc, Pn, etc.) have been published, as has a survey of organic, Z’>4, R≤0.075 structures in any space group. A survey of structures in groups #3 (P2) and #5 (C2, I2, etc.) is being completed.
Structures in which two homochiral molecules mimic an inversion relationship are common. This finding suggests that separation of diastereomers by fractional crystallization may not be successful if they are well related by approximate inversion. This finding also supports the observation that compositional disorder of enantiomeric sec-butyl groups is common.
Structures having layers with higher symmetry than the overall crystal occur frequently. There are also many structures having two independent layers well related by a rotation paired with a translation incompatible with periodic symmetry (i.e., not close to either 0 or ai/2). Both observations suggest slippage of layers during the very early stages of crystal growth.
In most crystals containing molecules related by approximate translation the distortions that make the translation approximate seem too large to have been the result of cooling through a phase transition. It may be common for a crystal nucleus to have a smaller (and perhaps more symmetric) unit cell than does the macroscopic crystal.
From vision through data to knowledge: The insights of Dr Olga Kennard
Ian Bruno, The Cambridge Crystallographic Data Centre
In her 1995 J D Bernal Lecture, Dr Olga Kennard conjured the vision of a “great ocean of truth” out of which new truths would be discovered by the “analysis and transformation of pebbles of information which have accumulated over the past decades”. This provides an apt allegory for Olga’s finest achievement – the Cambridge Structural Database. It also channels her passionately held belief that “collective use of data would lead to the discovery of new knowledge which transcends the results of individual experiments” as expressed in her contribution to a workshop on Electronic Publishing in 1997. This presentation will take a journey through the themes explored in Olga’s Bernal lecture and workshop contribution, reflecting on how her passion and vision has impacted on science and continues to inspire us today.
The integration of CCDC Tools into Pharmaceutical Solid form Development
Rajni Bhardwaj, Pfizer Global Research and Development, Groton
Crystal and particle engineering approaches are amongst the widely used approaches while transforming molecule to medicine. Over the past decade, pharmaceutical industry has witnessed an ever-increasing utilization of CCDC tools to complement experimental crystal and particle engineering approaches during pharmaceutical development. CCDC tools provides an opportunity to gain fundamental understanding at molecular and crystal structure level which can help with assessing risks and developing mitigation strategies around solid form development as well as bringing medicine faster to the patients. In this presentation, we will be focusing on case studies to demonstrate how the structural knowledge derived form thousands of crystal structures present in CSD can be used to get better understanding and inform key decisions in pharmaceutical solid form development. Examples include assessing the risk of appearance of thermodynamic stable solid form, establishing structure property relationship i.e. physical or chemical stability, developing drying strategies etc.
Teaching Crystallography to Chemistry Students Using the Cambridge Structural Database
Diane Dickie, University of Virginia
X-ray diffraction in general, and small-molecule single-crystal X-ray diffraction in particular, are widely used in academic and industrial research for the characterization of new molecules. It is disappointing, therefore, that crystallography rarely appears in chemistry courses even though other characterization methods like NMR or IR spectroscopy are introduced to virtually all students. It is also surprising how few students are aware that using a specialized scientific database like the Cambridge Structural Database (CSD) will frequently turn up a far more useful and relevant set of responses than entering a query into the search bar of their favorite web-browser or artificial-intelligence chatbot. In this presentation, I will share several examples of how I am using the CSD and other tools created and maintained by the Cambridge Crystallographic Database Center that Olga Kennard pioneered to teach key crystallographic concepts to chemistry students at the graduate and undergraduate level.
The future of structural science: Building on Olga Kennard’s enduring legacy
Jürgen Harter, The Cambridge Crystallographic Data Centre,
The Cambridge Crystallographic Data Centre (CCDC) and the Cambridge Structural Database (CSD) are two of the most important resources for crystallographic and structural science data in the world – alongside other key global data repositories such as the PDB, ICDD, and ICSD. Founded by Olga Kennard in 1965, the CCDC has a long history of innovation and excellence in the field of crystallography and now wider structural science.
In the last two decades we have witnessed a dramatic increase in the collective storage of crystallographic data and broader metadata, a modernization of software, and a movement to the cloud. These advances have allowed the CCDC, along with its many partners and collaborators, to generate ever more insights regarding materials and drugs. The expertly curated content of the CSD is leading to new findings regarding physicochemical properties and behaviours of molecules, solid form, and particles.
Our FAIR journey (the effort to make data findable, accessible, interoperable, reusable) continues to set the best international standards for data handling and we continue to invest strategically to advance crystal structure prediction and other scientific methods. With the growing importance of computational and theoretical chemistry, and the ability to make predictions based on data and algorithms, we are working on the concept of “digital first”. This concept is growing in popularity as it guides experimental work and saves a lot of costs, reflecting digital transformation trends that many organisations are innovating with to advance their business models and operations.
The CCDC remains committed to advancing and evolving the vision of Olga Kennard by continuing to provide a high-quality database of crystallographic data and by developing innovative tools, workflows, services, and knowledge-driven software suites to help scientists around the globe make new discoveries and learn ever more from the material world.”
Other Confirmed Talks
Utilizing a Transformer Neural Network for Scoring Binary Solid Forms
Presenter: Jeff Lengyel, Materials Scientist at CCDC
Session: Unsupervised Techniques: Theory and Applications
Division: CINF
Date/Time: 17th March, 5:05 PM – 5:25 PM
Disseminating three-dimensional chemistry data and knowledge across generations
Session: The Birth of the 3rd Dimension in Chemistry
Division: HIST
Date/Time: 18th March, 8 AM – 12 PM
Location: Room 209 – Ernest N. Morial Convention Center
Navigating to win-win-win: The value of and challenges to successful informatics partnerships
Session: Cross-sector Partnerships for Innovation and Talent
Division: CINF
Date/Time: 18th March, 2:00 PM – 5:40 PM
Location: Room 342 – Ernest N. Morial Convention Center