Prof Paul Popelier

Professor of Computational Chemistry

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Phone: +44 (0) 161 306 4511
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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

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Related information

Publications

MP2-IQA: upscaling the analysis of topologically partitioned electron correlation

Research output: Contribution to journal › Article

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease

Research output: Contribution to journal › Article

Prediction of Aqueous pKa Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase 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

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

UoM administered thesis: Master of Philosophy

FFLUX: TOWARDS A FORCE FIELD BASED ON INTERACTING QUANTUM ATOMS AND KRIGING

UoM administered thesis: Phd

An Interacting Quantum Atoms Approach to Constructing a Conformationally Dependent Biomolecular Force Field by Gaussian Process Regression: Potential Energy Surface Sampling and Validation

UoM administered thesis: Phd

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