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The Journal of Chemical Physics|April 12, 2011
Integrating diffusion maps with umbrella sampling: application to alanine dipeptideAndrew L Ferguson, Athanassios Z Panagiotopoulos, Pablo G Debenedetti, et al.Proceedings of the National Academy of Sciences of the United States of America|July 21, 2010
Systematic determination of order parameters for chain dynamics using diffusion mapsAndrew L Ferguson, Athanassios Z Panagiotopoulos, Pablo G Debenedetti, et al.Langmuir : the ACS Journal of Surfaces and Colloids|May 30, 2018
Evidence for Prenucleated Fibrilogenesis of Acid-Mediated Self-Assembling Oligopeptides via Molecular Simulation and Fluorescence Correlation SpectroscopyLawrence R Valverde, Bryce A Thurston, Andrew L Ferguson, et al.The Journal of Physical Chemistry. B|September 25, 2025
High-Throughput Virtual Screening of Protein-Catalyzed Capture Agents for Novel Hydrogel-Nanoparticle Fentanyl SensorsArmin Shayesteh Zadeh, Alexander J Winton, Joseph M Palomba, et al.Soft Matter|June 12, 2019
Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experimentsCaitlyn M Wolf, Kiran H Kanekal, Yeneneh Y Yimer, et al.ACS Nano|January 24, 2022
Predictive Theoretical Framework for Dynamic Control of Bioinspired Hybrid Nanoparticle Self-AssemblyXin Qi, Yundi Zhao, Kacper Lachowski, et al.Nano Letters|February 25, 2025
Toward Computation-Guided Design of Tunable Organic-Inorganic CdS Quantum Dot Binary SuperlatticesXin Qi, Sarah Helland, Christopher D Lowe, et al.Proceedings of the National Academy of Sciences of the United States of America|November 17, 2016
Mapping membrane activity in undiscovered peptide sequence space using machine learningErnest Y Lee, Benjamin M Fulan, Gerard C L Wong, et al.Journal of Chemical Theory and Computation|December 27, 2023
Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective VariablesNicholas S M Herringer, Siva Dasetty, Diya Gandhi, et al.Current Opinion in Colloid & Interface Science|May 17, 2019
Machine learning antimicrobial peptide sequences: Some surprising variations on the theme of amphiphilic assemblyMichelle W Lee, Ernest Y Lee, Andrew L Ferguson, et al.Pageof 23