Paul L. A. Popelier

Publication Activity (10 Years)

Years Active: 2001-2024
Publications (10 Years): 19

Top Topics

Gaussian Process Regression

Physicochemical Properties

Connected Regions

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Mach. Learn. Sci. Technol.

Publications

Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L. A. Popelier, Ángel Martín Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. J. Chem. Inf. Model. 64 (8) (2024)
Yulian T. Manchev, Paul L. A. Popelier
FFLUX molecular simulations driven by atomic Gaussian process regression models. J. Comput. Chem. 45 (15) (2024)
Adam Thomas-Mitchell, Glenn I. Hawe, Paul L. A. Popelier
Calibration of uncertainty in the active learning of machine learning force fields. Mach. Learn. Sci. Technol. 4 (4) (2023)
Fabio Falcioni, Paul L. A. Popelier
How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach. J. Chem. Inf. Model. 63 (14) (2023)
Matthew J. Burn, Paul L. A. Popelier
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation. J. Comput. Chem. 43 (31) (2022)
Anton Konovalov, Benjamin C. B. Symons, Paul L. A. Popelier
On the many-body nature of intramolecular forces in FFLUX and its implications. J. Comput. Chem. 42 (2) (2021)
Zak E. Hughes, Emmanuel Ren, Joseph C. R. Thacker, Benjamin C. B. Symons, Arnaldo F. Silva, Paul L. A. Popelier
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics. J. Comput. Chem. 41 (7) (2020)
Juan Andrés, Paul W. Ayers, Roberto Álvarez Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-Garcia, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
Nine questions on energy decomposition analysis. J. Comput. Chem. 40 (26) (2019)
Mark A. Vincent, Arnaldo F. Silva, Paul L. A. Popelier
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. 40 (32) (2019)
Paul L. A. Popelier
A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms. J. Comput. Chem. 39 (10) (2018)
Ibon Alkorta, Joseph C. R. Thacker, Paul L. A. Popelier
An interacting quantum atom study of model SN2 reactions (X-···CH3X, X = F, Cl, Br, and I). J. Comput. Chem. 39 (10) (2018)
Matthew J. L. Mills, Kenneth L. Sale, Blake A. Simmons, Paul L. A. Popelier
Rhorix: An interface between quantum chemical topology and the 3D graphics program blender. J. Comput. Chem. 38 (29) (2017)
Peter Maxwell, Paul L. A. Popelier
Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective. J. Comput. Chem. 38 (29) (2017)
Timothy L. Fletcher, Paul L. A. Popelier
FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains. J. Comput. Chem. 38 (13) (2017)
Timothy L. Fletcher, Paul L. A. Popelier
Toward amino acid typing for proteins in FFLUX. J. Comput. Chem. 38 (6) (2017)
Nicodemo Di Pasquale, Michael Bane, Stuart J. Davie, Paul L. A. Popelier
FEREBUS: Highly parallelized engine for kriging training. J. Comput. Chem. 37 (29) (2016)
Stuart J. Davie, Nicodemo Di Pasquale, Paul L. A. Popelier
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer. J. Comput. Chem. 37 (27) (2016)
Cate Anstöter, Beth A. Caine, Paul L. A. Popelier
Values from Gas-Phase Equilibrium Bond Lengths. J. Chem. Inf. Model. 56 (3) (2016)
Jérôme Graton, Jean-Yves Le Questel, Peter Maxwell, Paul L. A. Popelier
Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study. J. Chem. Inf. Model. 56 (2) (2016)
Salvatore Cardamone, Paul L. A. Popelier
Prediction of conformationally dependent atomic multipole moments in carbohydrates. J. Comput. Chem. 36 (32) (2015)
Timothy J. Hughes, Salvatore Cardamone, Paul L. A. Popelier
Realistic sampling of amino acid geometries for a multipolar polarizable force field. J. Comput. Chem. 36 (24) (2015)
Anthony J. Green, Paul L. A. Popelier
Using Quantum Chemical Topology Descriptors. J. Chem. Inf. Model. 54 (2) (2014)
Yongna Yuan, Matthew J. L. Mills, Paul L. A. Popelier
Multipolar electrostatics for proteins: Atom-atom electrostatic energies in crambin. J. Comput. Chem. 35 (5) (2014)
Shaun M. Kandathil, Timothy L. Fletcher, Yongna Yuan, Joshua D. Knowles, Paul L. A. Popelier
Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine. J. Comput. Chem. 34 (21) (2013)
Mark Z. Griffiths, Paul L. A. Popelier
Characterization of Heterocyclic Rings through Quantum Chemical Topology. J. Chem. Inf. Model. 53 (7) (2013)
Glenn I. Hawe, Ibon Alkorta, Paul L. A. Popelier
Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution. J. Chem. Inf. Model. 50 (1) (2010)
Michael Devereux, Paul L. A. Popelier, Iain M. McLay
Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design. J. Chem. Inf. Model. 49 (6) (2009)
Alex P. Harding, David C. Wedge, Paul L. A. Popelier
Prediction from "Quantum Chemical Topology" Descriptors. J. Chem. Inf. Model. 49 (8) (2009)
Michael Devereux, Paul L. A. Popelier, Iain M. McLay
fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment. J. Comput. Chem. 30 (8) (2009)
Michel Rafat, Paul L. A. Popelier
Visualization and integration of quantum topological atoms by spatial discretization into finite elements. J. Comput. Chem. 28 (16) (2007)
Michel Rafat, Paul L. A. Popelier
Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields. J. Comput. Chem. 28 (1) (2007)
Michel Rafat, Paul L. A. Popelier
Long range behavior of high-rank topological multipole moments. J. Comput. Chem. 28 (4) (2007)
Paul L. A. Popelier, Paul J. Smith, Usman A. Chaudry
Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives. J. Comput. Aided Mol. Des. 18 (11) (2004)
Paul J. Smith, Paul L. A. Popelier
Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives. J. Comput. Aided Mol. Des. 18 (2) (2004)
Nathaniel O. J. Malcolm, Paul L. A. Popelier
An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function. J. Comput. Chem. 24 (10) (2003)
Nathaniel O. J. Malcolm, Paul L. A. Popelier
An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY. J. Comput. Chem. 24 (4) (2003)
S. E. O'Brien, Paul L. A. Popelier
Quantum Molecular Similarity. 3. QTMS Descriptors. J. Chem. Inf. Comput. Sci. 41 (3) (2001)