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

DL_FFLUX: a parallel, quantum chemical topology force field

Research output: Contribution to journal › Article › peer-review

Enhancing carbon acid pKa prediction by augmentation of sparse experimental datasets with accurate AIBL (QM) derived values

Research output: Contribution to journal › Article › peer-review

Electrostatics explains the reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative

Research output: Contribution to journal › Article › peer-review

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Datasets

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

Dataset

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Student Theses

The Interacting Quantum Atoms energy partitioning in a fragment-based drug design setting: a set of case studies

UoM administered thesis: Phd

Development and Application of a Novel Biomolecular Force Field (FFLUX) Based on Machine-Learned Quantum Topological Atoms

UoM administered thesis: Phd

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

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