Paul L. A. Popelier

Orcid: 0000-0001-9053-1363

According to our database1, Paul L. A. Popelier authored at least 37 papers between 2001 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
FFLUX molecular simulations driven by atomic Gaussian process regression models.
J. Comput. Chem., June, 2024

An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors.
J. Chem. Inf. Model., 2024

2023
Calibration of uncertainty in the active learning of machine learning force fields.
Mach. Learn. Sci. Technol., December, 2023

How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach.
J. Chem. Inf. Model., July, 2023

2022
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation.
J. Comput. Chem., 2022

2021
On the many-body nature of intramolecular forces in FFLUX and its implications.
J. Comput. Chem., 2021

2020
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics.
J. Comput. Chem., 2020

2019
Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach.
J. Comput. Chem., 2019

Nine questions on energy decomposition analysis.
J. Comput. Chem., 2019

2018
A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms.
J. Comput. Chem., 2018

An interacting quantum atom study of model SN2 reactions (X-···CH3X, X = F, Cl, Br, and I).
J. Comput. Chem., 2018

2017
Rhorix: An interface between quantum chemical topology and the 3D graphics program blender.
J. Comput. Chem., 2017

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.
J. Comput. Chem., 2017

FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.
J. Comput. Chem., 2017

Toward amino acid typing for proteins in FFLUX.
J. Comput. Chem., 2017

2016
Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study.
J. Chem. Inf. Model., 2016

The AIBLHiCoS Method: Predicting Aqueous p<i>K</i><sub>a</sub> Values from Gas-Phase Equilibrium Bond Lengths.
J. Chem. Inf. Model., 2016

FEREBUS: Highly parallelized engine for kriging training.
J. Comput. Chem., 2016

Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer.
J. Comput. Chem., 2016

2015
Realistic sampling of amino acid geometries for a multipolar polarizable force field.
J. Comput. Chem., 2015

Prediction of conformationally dependent atomic multipole moments in carbohydrates.
J. Comput. Chem., 2015

2014
Theoretical Prediction of Hydrogen-Bond Basicity p<i>K</i><sub>BHX</sub> Using Quantum Chemical Topology Descriptors.
J. Chem. Inf. Model., 2014

Multipolar electrostatics for proteins: Atom-atom electrostatic energies in crambin.
J. Comput. Chem., 2014

2013
Characterization of Heterocyclic Rings through Quantum Chemical Topology.
J. Chem. Inf. Model., 2013

Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine.
J. Comput. Chem., 2013

2010
Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution.
J. Chem. Inf. Model., 2010

2009
p<i>K</i><sub>a</sub> Prediction from "Quantum Chemical Topology" Descriptors.
J. Chem. Inf. Model., 2009

Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design.
J. Chem. Inf. Model., 2009

Toward an <i>ab initio</i> fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment.
J. Comput. Chem., 2009

2007
Visualization and integration of quantum topological atoms by spatial discretization into finite elements.
J. Comput. Chem., 2007

Long range behavior of high-rank topological multipole moments.
J. Comput. Chem., 2007

Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields.
J. Comput. Chem., 2007

2004
Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives.
J. Comput. Aided Mol. Des., 2004

Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives.
J. Comput. Aided Mol. Des., 2004

2003
An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function.
J. Comput. Chem., 2003

An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY.
J. Comput. Chem., 2003

2001
Quantum Molecular Similarity. 3. QTMS Descriptors.
J. Chem. Inf. Comput. Sci., 2001


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