Prof Paul Popelier

Professor of Computational Chemistry

Affiliations:
Links:
Full contact details
ORCID: 0000-0001-9053-1363
View graph of relations

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

Atomic Partitioning of the MPn (n=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: a Fast and Accurate Electrostatic Potential Integral Approach

Research output: Contribution to journal › Article

The Influence of Water Potential in Simulation: a Catabolite Activator Protein Case Study

Research output: Contribution to journal › Article

Nine Question on Energy Decomposition Analysis

Research output: Contribution to journal › Article

View all (244)

Datasets

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

Dataset

View all (1)

Student Theses

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

THE AIBLHiCoS METHOD: PREDICTING AQUEOUS pKa VALUES FROM GAS PHASE EQUILIBRIUM BOND LENGTHS

UoM administered thesis: Master of Philosophy

View all (13)