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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.Biorxiv : the Preprint Server for Biology|November 28, 2024
Natural Language Prompts Guide the Design of Novel Functional Protein SequencesNikša Praljak, Hugh Yeh, Miranda Moore, et al.Langmuir : the ACS Journal of Surfaces and Colloids|October 29, 2019
Revealing the Sequence-Structure-Electronic Property Relation of Self-Assembling π-Conjugated Oligopeptides by Molecular and Quantum Mechanical ModelingBryce A Thurston, Ethan P Shapera, John D Tovar, et al.The Journal of Chemical Physics|October 16, 2012
A computational investigation of the phase behavior and capillary sublimation of water confined between nanoscale hydrophobic platesAndrew L Ferguson, Nicolás Giovambattista, Peter J Rossky, et al.The Journal of Physical Chemistry. B|June 28, 2023
Thermodynamic Basis for the Stabilization of Helical Peptoids by Chiral SidechainsSarah Alamdari, Kaylyn Torkelson, Xiaoqian Wang, et al.Chemical Science|June 3, 2022
Data-driven discovery of cardiolipin-selective small molecules by computational active learningBernadette Mohr, Kirill Shmilovich, Isabel S Kleinwächter, et al.Cell Systems|August 6, 2024
Deep-learning-based design of synthetic orthologs of SH3 signaling domainsXinran Lian, Nikša Praljak, Subu K Subramanian, et al.Nature Communications|May 27, 2026
Correlating solvation shell dynamics and ion transport in highly ordered nanoporous polymersRanadeb Ball, Christopher W Johnson, Lizhu Zhang, et al.Pageof 16