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

Interests

Paintings

Music

Keywords

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

Related information

Publications

Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models

Research output: Contribution to journal › Article

A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen Bonded Networks using Atomistic IQA Energies: a Relative Energy Gradient (REG) Study

Research output: Contribution to journal › Article

A Relative Energy Gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

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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