Crystallisation from solutions - the role of molecular conformation

Lead Research Organisation: University of Manchester
Department Name: Chem Eng and Analytical Science

Abstract

This project is being pursued in collaboration with the Cambridge Crystallographic Data Centre and the successful applicant will be part of a larger research group supervised by Dr. Cruz-Cabeza, Dr. Vetter and Prof. Davey.

Understanding the molecular processes involved in the crystallisation of molecular crystals from solution remains one of the truly unresolved 'grand challenges' of the physical sciences. As the molecular size of drug molecules has increased, so has their conformational flexibility which brings ever increasing challenges to the design and control of crystallisation processes for pharmaceutical materials. This project will explore links between conformation and crystallisation using a combination of experiment, data-mining of the Cambridge Structural Database (CSD) and molecular simulations.

The successful student will learn to mine and analyse data from the CSD, do gas-phase as well as solid state molecular simulations and will use both solid state and solution phase characterisation techniques as part of an experimental programme. The experimental approach will involve high throughput methodologies to measure crystal nucleation rates as well as crystal growth rates. The major aim of this proposal is to investigate the conditions under which conformational flexibility results in conformer formation becoming rate determining in crystallisation.

Publications

10 25 50

Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/N509565/1 01/10/2016 30/09/2021
1934333 Studentship EP/N509565/1 08/09/2017 28/02/2021 Sarah Wright
 
Description CCDC Case Studentship 
Organisation Cambridge Crystallographic Data Centre
Country United Kingdom 
Sector Academic/University 
PI Contribution CCDC hold a yearly student day for the students they sponsor to present to the other students and staff of CCDC and othe invited guests.
Collaborator Contribution CCDC industrial supervisor has assisted in learning how to best use the CSD-System (provided by CCDC), and using the CSD Python API to mine data from the CSD.
Impact Soon to be published paper on my method for analysing unusual conformations in the CSD.
Start Year 2017
 
Description Oral Presentation at BACG50 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Other audiences
Results and Impact Oral presentation at BACG50 in London. This is a national conference with around 200 people in attendance. This talk prompted a lot of discussion, in both the allocated question time and afterwards in coffee/lunch breaks.
Year(s) Of Engagement Activity 2019
 
Description Oral Presentation at ECM31 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Oral presentation at the 31st European Crystallographic Meeting in Oviedo. This was a large conference, with 6 parallel streams where my presentation had an audience of around 100.
Year(s) Of Engagement Activity 2018
 
Description Poster Presentation at CrystalForms@BO 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other audiences
Results and Impact Poster presentation at the CrystalForms@BO conference in Bologna in 2019. This conference had around 100 people in attendance, with lots of industry representation.
Year(s) Of Engagement Activity 2019
 
Description Poster presentation at GRC and GRS for Crystal Engineering 2018 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Poster presentation at the GRS (student seminar) and GRC (main conference) for Crystal Engineering. This was an international conference in the USA, with around 150 people in attendance.
Year(s) Of Engagement Activity 2018