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The Journal of Physical Chemistry. A|April 7, 2022
Energy Landscapes of Carbon Clusters from Tight-Binding Quantum PotentialsDavid Furman, Fedor Naumkin, David J WalesCurrent Opinion in Structural Biology|August 16, 2020
Protein energy landscape exploration with structure-based modelsSridhar Neelamraju, David J Wales, Shachi GosaviThe Journal of Physical Chemistry. B|October 23, 2025
Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered ProteinsMoritz Schäffler, David J Wales, Birgit StrodelJournal of Chemical Theory and Computation|December 28, 2020
Energy Landscapes for Electronic StructureHugh G A Burton, David J WalesThe Journal of Physical Chemistry. B|May 26, 2021
Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model DipeptidesDebayan Chakraborty, Atreyee Banerjee, David J WalesThe Journal of Chemical Physics|May 24, 2014
An inversion-relaxation approach for sampling stationary points of spin model HamiltoniansCiaran Hughes, Dhagash Mehta, David J WalesJournal of Chemical Information and Modeling|April 13, 2019
Go-Kit: A Tool To Enable Energy Landscape Exploration of ProteinsSridhar Neelamraju, David J Wales, Shachi GosaviChemical Communications (Cambridge, England)|October 31, 2024
The energy landscape of Aβ<sub>42</sub>: a funnel to disorder for the monomer becomes a folding funnel for self-assemblyMoritz Schäffler, David J Wales, Birgit StrodelThe Journal of Physical Chemistry. B|April 29, 2016
Conformational Energy Landscape of the Ritonavir MoleculeDebayan Chakraborty, Neelanjana Sengupta, David J WalesJournal of Chemical Theory and Computation|December 18, 2020
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical ApplicationsEvgeny Moerman, David Furman, David J WalesPageof 25