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Journal of Computational Chemistry|February 12, 2024
FFLUX molecular simulations driven by atomic Gaussian process regression modelsYulian T Manchev, Paul L A PopelierJournal of Molecular Modeling|July 12, 2019
The influence of water potential in simulation: a catabolite activator protein case studySteven Y Liem, Paul L A PopelierJournal of Chemical Information and Modeling|June 26, 2013
Characterization of heterocyclic rings through quantum chemical topologyMark Z Griffiths, Paul L A PopelierJournal of Computational Chemistry|August 26, 2017
Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspectivePeter I Maxwell, Paul L A PopelierStructural Chemistry|July 28, 2026
On the transferability of pure electron correlation of quantum topologically defined molecular fragments at the CCSD(T) levelMark A Vincent, Paul L A PopelierJournal of Chemical Theory and Computation|November 27, 2015
Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine LearningChris M Handley, Paul L A PopelierChemistry (Weinheim an Der Bergstrasse, Germany)|February 22, 2003
Atomic properties of selected biomolecules: quantum topological atom types of hydrogen, oxygen, nitrogen and sulfur occurring in natural amino acids and their derivativesPaul L A Popelier, Fiòna M AickenThe Journal of Physical Chemistry. A|December 10, 2016
Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) MethodAlex L Wilson, Paul L A PopelierJournal of Chemical Theory and Computation|February 9, 2023
Gaussian Process Regression Models for Predicting Atomic Energies and Multipole MomentsMatthew J Burn, Paul L A PopelierPhysical Chemistry Chemical Physics : PCCP|January 23, 2014
The hydration of serine: multipole moments versus point chargesSteven Y Liem, Paul L A PopelierPageof 15