‘An accurate pKa predictor based on ab initio bond lengths’
Supervisors: Professor Paul Popelier
Computational chemistry emerged as the third leg of science alongside theory and experiment. In 2011 a novel, exciting and generic pKa prediction method was proposed1,2. It exploits the powerful observation that a calculated ab initio bond length of an appropriate bond (in the gas phase) correlates highly with the experimental pKa, in aqueous solution, of a nearby acidic hydrogen. The new method is quantum mechanics-based and needs to be turned into a user-friendly and automated software tool. Thus, chemical space is partitioned into high-correlation subsets of electronically congeneric molecules, each described by a simple equation linking bond length with pKa (to within 0.5 log units). In summary, the proposed method views chemical space as a multitude of very accurate but local pKa-bond length relationships. The unprecedented availability of cheap computing power makes it now possible, through quantum chemistry, to make predictions on novel chemistries, relevant to the largest agrochemical company in the world called Syngenta, who co-sponsor this project.
[1] AP Harding and PLA Popelier, Phys.Chem.Chem.Phys., 2011, 13, 11264
[2] AP Harding and PLA Popelier, Phys.Chem.Chem.Phys., 2011, 13, 11283
Applicants should have or expect a good (I or II(i)) honours degree (or an equivalent degree) in Chemistry.
Syngenta Studentship. The studentship is funded for 42 months and will cover payment of tuition fees and a minimum stipend of £13,726. Eligibility restricted to UK/EU applicants with 3 years residency in the UK.
For more details please contact Paul Popelier at Paul.Popelier@manchester.ac.uk
You can also complete an online application by clicking on the Apply button below.
Start date: 15 September 2014
Closing date for applications 28 February 2014