Prof Paul Popelier
Professor of Computational Chemistry
Student Theses
- 2019
Development and Application of a Novel Biomolecular Force Field (FFLUX) Based on Machine-Learned Quantum Topological Atoms
Author: Wilson, A., 31 Dec 2019Supervisor: Popelier, P. (Supervisor) & Waltho, J. (Supervisor)
UoM administered thesis: Phd
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
- 2018
On the Design, Development and Application of the Relative Energy Gradient Method and the Quantum Chemical Topology Machine Learning Force Field FFLUX
Author: Thacker, J., 31 Dec 2018Supervisor: Popelier, P. (Supervisor) & McDouall, J. J. W. (Supervisor)
UoM administered thesis: Phd
The Interacting Quantum Atoms energy partitioning in a fragment-based drug design setting: a set of case studies
Author: Zapata Acevedo, C., 31 Dec 2018Supervisor: Popelier, P. (Supervisor) & Burton, N. (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