Collaborative Computational Project in NMR Crystallography

Lead Research Organisation: Durham University
Department Name: Chemistry

Abstract

Solid-state nuclear magnetic resonance (NMR) is capable of providing extremely detailed insights into the structure and dynamics of a wide range of materials - from organic systems, such as pharmaceutical compounds and supramolecular arrays, to inorganic materials for next-generation batteries and safe storage of nuclear waste. Such information is crucial for harnessing the properties of increasingly complex new materials, and to address major challenges across the physical sciences. However, the true potential of this experimental technique is only realized through combination with advanced computational methods. In particular, first-principles electronic structure predictions of key NMR interactions, such as chemical shifts, allow experimental measurements to be directly linked to structure. In tackling challenging problems, the developing field of NMR crystallography benefits from close interaction with other experimental techniques, typically powder X-ray diffraction, and computational approaches, particularly crystal structure prediction. The Collaborative Computational Project for NMR Crystallography supports this multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientists, who work both within academia and industry. We develop overarching software tools enabling a largely experimentally focused community to exploit advanced computational techniques.

Planned Impact

As detailed in the Pathways to Impact, we will use both our networking and industrial placement programme to develop and showcase effective use of CCP-NC tools and NMR crystallography techniques more widely, in both academia and industry. Most of the major companies for whom the solid state is critical, such as the pharmaceutical industry, or developers of catalysts (such as Johnson Matthey) have existing experience of solid-state NMR and will be able to benefit directly from a CCP-NC-supported researcher being seconded to the company. In other cases we will use our networking activities, in particular joint meetings with cognate disciplines, to widen exposure to the potential benefits of NMR crystallography. This will be backed up by showcasing different applications of NMR crystallography and CCP-NC tools through our website and social media.

A direct economic impact of this research is the potential for commercialisation of the outputs, particularly related to the developments in the CASTEP software. Dassault Systèmes / Biovia (www.3dsbiovia.com) provide a commercially supported version of CASTEP to industrial users, which is licensed from the UK-based CASTEP Developers Group (in addition to a global no-cost licence for academic users). Sales of the NMR-CASTEP program have now exceeded $3.5M, including to many international companies in the pharmaceutical and catalysis sectors.

An important aspect of the project is the training of post-graduate students and PDRAs, some of whom will go on to use these skills in industry (previous students and PDRAs with the Investigators are carrying out NMR work at companies such as GSK, Johnson Matthey and JEOL). The interdisciplinary nature of NMR crystallography, bringing together experimental techniques such as solid-state NMR and X-ray diffraction, and computational methods, means that these researchers will be well-placed to meet the challenges of developing new materials for a wide range of applications, e.g. energy storage, fuel cells and batteries, nuclear waste disposal, catalysts, and novel bioactive materials.

Publications

10 25 50
 
Title CCP-NC database of calculated NMR data 
Description A repository for the results of first-principles calculations of NMR parameters for solid materials. 
Type Of Material Database/Collection of data 
Year Produced 2021 
Provided To Others? Yes  
Impact (just published) 
URL https://www.ccpnc.ac.uk/database/
 
Title A toolbox for improving the workflow of NMR crystallography 
Description NMR crystallography is a powerful tool with applications in structural characterization and crystal structure verification, to name two. However, applying this tool presents several challenges, especially for industrial users, in terms of consistency, workflow, time consumption, and the requirement for a high level of understanding of experimental solid-state NMR and GIPAW-DFT calculations. Here, we have developed a series of fully parameterized scripts for use in Materials Studio and TopSpin, based on the .magres file format, with a focus on organic molecules (e.g. pharmaceuticals), improving efficiency, robustness, and workflow. We separate these tools into three major categories: performing the DFT calculations, extracting & visualizing the results, and crystallographic modelling. These scripts will rapidly submit fully parameterized CASTEP jobs, extract data from the calculations, assist in visualizing the results, and expedite the process of structural modelling. Accompanied with these tools is a description on their functionality, documentation on how to get started and use the scripts, and links to video tutorials for guiding new users. Through the use of these tools, we hope to facilitate NMR crystallography and to harmonize the process across users. 
Type Of Technology Software 
Year Produced 2021 
Open Source License? Yes  
Impact The scripts developed in this project were done so in partnership with AstraZeneca and have been tailored therefore to expedite NMR crystallography within industry settings. Since publication, the scripts have been downloaded 63 times. 
URL https://doi.org/10.1016/j.ssnmr.2021.101761
 
Title MagresView 2.0 
Description NMR crystallography visualisation app 
Type Of Technology Webtool/Application 
Year Produced 2022 
Open Source License? Yes  
Impact It is too early to say how widely the new app will be used. The previous version of MagresView was very widely used within NMR crystallography and its successor MagresView2 is likely to be as popular if not more so. 
URL https://stur86.github.io/magresview-2/
 
Description CCP-NC Website Refresh 
Form Of Engagement Activity Engagement focused website, blog or social media channel
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact The CCP-NC website underwent a major refresh in the second half of 2021, updating outdated content and modifying the structure of the website to better showcase the breadth of work done by the CCP-NC. This refresh included, for example, updating user guides for various software and facility support the CCP-NC provides, as well as making the software and documentation easier to access. The updated website was presented to, and approved by, the Steering Group in November 2021.
Year(s) Of Engagement Activity 2021
URL https://www.ccpnc.ac.uk/
 
Description Case Studies for CCP-NC Website 
Form Of Engagement Activity Engagement focused website, blog or social media channel
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact The first two (of an ongoing series of) computational NMR crystallography case studies were published on the CCP-NC website. The aim of these case studies is to showcase the breadth of research activities covered by the CCP-NC and to share some exciting examples of the potential of this growing field of research.
Year(s) Of Engagement Activity 2021,2022
URL https://www.ccpnc.ac.uk/research/case-studies