BCA Spring Meeting 2024
25–28 of March, Leeds
The upcoming BCA Spring Meeting focuses on the theme “Breaking Barriers,” highlighting innovative advancements in chemistry made possible by new technologies and computational techniques.
The CCDC is exhibiting, presenting talks, and sponsoring the CCDC Chemical Crystallography Prize for Younger Scientists. Our team is also taking part in various BCA groups and Council.
Session: CCG: Molecular interactions and Supramolecular chemistry
Title: A Seventh Blind Test of Crystal Structure Prediction: Challenging Use Cases
Date/Time: Thursday 28th March
Presenter: Lily Hunnisett
Abstract: A seventh blind test of Crystal Structure Prediction (CSP) has been organised and coordinated by the Cambridge Crystallographic Data Centre. The most recent in this series of community-based initiatives, which involved 28 groups of researchers from both academia and industry across 14 countries worldwide, presented a substantial increase in complexity from previous tests. The outcomes not only highlighted where CSP excels, but revealed cases where methods struggle. This talk delves into the unanticipated challenges encountered in the seventh blind test, indicating urgent paths for future CSP research.
Session: CCG: Molecular interactions and Supramolecular chemistry
Title: Aromatics Analyser 2
Date/Time: Thursday 28th March
Presenter: Christopher J. Kingsbury
Abstract: The interactions of aromatic systems are important in crystal form analysis and design, directing and informing properties of the crystalline solid state. In presenting a new Aromatics Analyser (AA2), we’ll show how one can quantify these interactions across many ring and interaction types, with a simple visualiser in Mercury and a notebook interface with the CSD Python API. This talk will cover how AA2 works, and a sample of insights to polymorphism, structure direction, bio-macromolecules and semiconductor design from analysis of millions of unique interactions in the CSD.
Session: CCG: Open Session
Title: Harnessing the Cambridge Structural Database for teaching symmetry
Date/Time: Thursday 28th March, from 12:25-12:45
Presenter: Andrew Peel
Abstract: Symmetry forms an essential part of our human experience. We are attuned to recognising symmetry in nature, from the shapes of the simplest flowers to the intricate structures of honeycombs, and we similarly recognise the appeal of symmetry in our own creations of art and architecture. Formalising an intuitive understanding of symmetry is a challenging but essential aspect of learning in many disciplines of science, none more so than chemistry and crystallography, where symmetry permeates the molecular realm and beyond. In this talk, we will present the unique place of the Cambridge Structural Database (CSD) in understanding symmetry and explore resources and tools from the Cambridge Crystallographic Data Centre (CCDC) to support and enrich the symmetry learning process.
Session: PCG/ESCG: Recent Developments in Software
Title: Comparison of crystal structure similarity algorithms for large sets of theoretically predicted structures
Date/Time: Tuesday 26th March, from 14:50-15:10
Presenter: Nicholas Francia
Abstract: Computational Crystal Structure Prediction (CSP) methods have evolved over the past few decades from studying small rigid molecules to being able to predict polymorphs of molecules of increasing molecular size and conformational complexity, attracting the interests of pharmaceutical and functional materials companies. This is reflected in the targets for the recent 7th CSP Blind Test, organised by the Cambridge Crystallographic Data Centre (CCDC), featuring highly flexible molecules, multi-component systems and challenging molecular sizes. CSP methods typically consist of a first generation step that produces 103-106 structures, followed by a series of increasingly more accurate energy evaluations, with the highest-energy structures rejected at each stage.