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Journal of Chemical Theory and Computation|March 12, 2026
Fast Generation of Simulation-Quality Structural Ensembles of Mixed-Chirality Cyclic Peptides via Diffusion ModelsNomindari Bayaraa, Maxim Secor, Marc L Descoteaux, et al.Journal of Chemical Information and Modeling|February 3, 2025
Molecular Dynamics (MD)-Derived Features for Canonical and Noncanonical Amino AcidsTiffani Hui, Maxim Secor, Minh Ngoc Ho, et al.Angewandte Chemie (International Ed. in English)|August 19, 2025
Predictable Modulation of a Spontaneous Post-translational Modification in Living CellsMeghan S Martin, Nomindari Bayaraa, Brittany T Fox, et al.Biorxiv : the Preprint Server for Biology|June 12, 2025
Predictable modulation of a spontaneous post-translational modification in living cellsMeghan S Martin, Nomindari Bayaraa, Brittany T Fox, et al.Chemical Science|November 25, 2021
Structure prediction of cyclic peptides by molecular dynamics + machine learningJiayuan Miao, Marc L Descoteaux, Yu-Shan LinJournal of Chemical Theory and Computation|May 26, 2023
Training Neural Network Models Using Molecular Dynamics Simulation Results to Efficiently Predict Cyclic Hexapeptide Structural EnsemblesTiffani Hui, Marc L Descoteaux, Jiayuan Miao, et al.Chemical Biology & Drug Design|May 3, 2025
Computational Design of a Bicyclic Peptide Inhibitor Targeting the ICOS/ICOS-L Protein-Protein InteractionLaura Calvo-Barreiro, Maxim Secor, Jovan Damjanovic, et al.The Journal of Physical Chemistry. B|September 24, 2015
Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid-Vapor EquilibriumEdyta Małolepsza, Maxim Secor, Tom KeyesThe Journal of Physical Chemistry Letters|February 25, 2021
Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy LevelsMaxim Secor, Alexander V Soudackov, Sharon Hammes-SchifferThe Journal of Physical Chemistry Letters|October 27, 2021
Artificial Neural Networks as Propagators in Quantum DynamicsMaxim Secor, Alexander V Soudackov, Sharon Hammes-SchifferPageof 16