Prof Paul Popelier

Professor of Computational Chemistry

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ORCID: 0000-0001-9053-1363
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Biography

Licentiaat in Chem., PhD in Structural Chem. (Univ. of Antwerpen, Belgium), Postdoctoral Fellowship (McMaster Univ., Canada), HCM Fellow (Univ.of Cambridge), DSc (UMIST), FRSC

Interests

Paintings

Music

Keywords

  • omputational chemistry, theoretical, electron density, force field design, ntermolecular interactions, water, MD simulations, bio-isosterism, QSAR, QTMS

Related information

Publications

Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions

Research output: Contribution to journal › Article

A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Research output: Contribution to journal › Article

Experiment stands corrected: accurate prediction of the aqueous pKa values of sulfonamide drugs using equilibrium bond lengths

Research output: Contribution to journal › Article

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Datasets

Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX

Dataset

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Student Theses

On the Design, Development and Application of the Relative Energy Gradient Method and the Quantum Chemical Topology Machine Learning Force Field FFLUX

UoM administered thesis: Phd

On the development and application of AIBL-pKa, a pKa predictor based on equilibrium bond lengths of a single protonation state

UoM administered thesis: Phd

Developments in machine learning and bonding indicators for the Quantum Chemical Topology Force Field

UoM administered thesis: Master of Philosophy

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