Research output per year
Research output per year
Supervised Work
- 17 results
Search results
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Characterizing protein-excipient interactions for improved biopharmaceutical formulation
Author: Marzouk, S., 1 Aug 2023Supervisor: Popelier, P. (Supervisor), Warwicker, J. (Supervisor) & Curtis, R. (Supervisor)
Student thesis: Phd
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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)
Student thesis: Phd
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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)
Student thesis: Phd
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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)
Student thesis: Master of Philosophy
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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)
Student thesis: Phd
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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)
Student thesis: Phd
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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)
Student thesis: Phd
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FFLUX: TOWARDS A FORCE FIELD BASED ON INTERACTING QUANTUM ATOMS AND KRIGING
Author: Maxwell, P., 1 Aug 2017Supervisor: Popelier, P. (Supervisor) & Henchman, R. (Supervisor)
Student thesis: Phd
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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)
Student thesis: Master of Philosophy
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Validation of the Quantum Chemical Topological Force Field
Author: Hughes, T., 1 Aug 2016Supervisor: Popelier, P. (Supervisor) & Burton, N. (Supervisor)
Student thesis: Phd
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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)
Student thesis: Phd
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Computation Of Hydrogen Bond Basicity As A Descriptor In Bioisosterism: A Quantum Chemical Topology Perspective.
Author: Green, A., 1 Aug 2014Supervisor: Popelier, P. (Supervisor)
Student thesis: Phd
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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)
Student thesis: Doctor of Engineering
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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)
Student thesis: Phd
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POLARISABLE ELECTROSTATICS BASED ON HIGH RANK MULTIPOLE MOMENTS TRAINED BY MACHINE LEARNING
Author: Doran, S., 31 Dec 2012Supervisor: Popelier, P. (Supervisor)
Student thesis: Master of Philosophy
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A Multipolar Polarisable Force Field Method from Quantum Chemical Topology and Machine Learning
Author: Mills, M., 1 Aug 2012Supervisor: Popelier, P. (Supervisor)
Student thesis: Phd
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The Prediction of Mutagenicity and pKa for Pharmaceutically Relevant Compounds Using "Quantum Chemical Topology" Descriptors
Author: Harding, A., 1 Aug 2011Supervisor: Popelier, P. (Supervisor)
Student thesis: Doctor of Engineering
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