Prof Paul Popelier
Professor of Computational Chemistry
Student Theses
- 2019
Developments in machine learning and bonding indicators for the Quantum Chemical Topology Force Field
Author: Outeiral Rubiera, C., 1 Aug 2019Supervisor: Popelier, P. (Supervisor) & De Visser, S. (Supervisor)
UoM administered thesis: Master of Philosophy
On the development and application of AIBL-pKa, a pKa predictor based on equilibrium bond lengths of a single protonation state
Author: Caine, B., 1 Aug 2019Supervisor: Popelier, P. (Supervisor) & Warwicker, J. (Supervisor)
UoM administered thesis: Phd
- 2017
An Interacting Quantum Atoms Approach to Constructing a Conformationally Dependent Biomolecular Force Field by Gaussian Process Regression: Potential Energy Surface Sampling and Validation
Author: Cardamone, S., 1 Aug 2017Supervisor: Popelier, P. (Supervisor) & Waltho, J. (Supervisor)
UoM administered thesis: Phd
FFLUX: TOWARDS A FORCE FIELD BASED ON INTERACTING QUANTUM ATOMS AND KRIGING
Author: Maxwell, P., 1 Aug 2017Supervisor: Popelier, P. (Supervisor) & Henchman, R. (Supervisor)
UoM administered thesis: Phd
- 2016
THE AIBLHiCoS METHOD: PREDICTING AQUEOUS pKa VALUES FROM GAS PHASE EQUILIBRIUM BOND LENGTHS
Author: Anstoter, C., 1 Aug 2016Supervisor: Popelier, P. (Supervisor) & Warwicker, J. (Supervisor)
UoM administered thesis: Master of Philosophy
Validation of the Quantum Chemical Topological Force Field
Author: Hughes, T., 1 Aug 2016Supervisor: Popelier, P. (Supervisor) & Burton, N. (Supervisor)
UoM administered thesis: Phd
- 2015
Polarizable Multipolar Electrostatics Driven by Kriging Machine Learning for a Peptide Force Field: Assessment, Improvement and Up-Scaling.
Author: Fletcher, T., 1 Aug 2015Supervisor: Popelier, P. (Supervisor)
UoM administered thesis: Phd
- 2014
Computation Of Hydrogen Bond Basicity As A Descriptor In Bioisosterism: A Quantum Chemical Topology Perspective.
Author: Green, A., 1 Aug 2014Supervisor: Popelier, P. (Supervisor)
UoM administered thesis: Phd
Towards ligand design: Quantum Chemical Topology descriptors of heterocyclic compounds and pKa prediction from ab initio bond lengths
Author: Griffiths, M., 3 Jan 2014Supervisor: Popelier, P. (Supervisor)
UoM administered thesis: Doctor of Engineering
- 2013
A Polarisable Multipolar Force Field for Peptides Based on Kriging: towards Application in Protein Crystallography and Enzymatic Reactions
Author: Yuan, Y., 1 Aug 2013Supervisor: Popelier, P. (Supervisor)
UoM administered thesis: Phd