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The Journal of Chemical Physics|August 11, 2026
A continuous-space analytical framework for committor functions from molecular dynamicsSiqin Cao, Xuhui HuangThe Journal of Chemical Physics|August 10, 2015
Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent moleculesSiqin Cao, Fu Kit Sheong, Xuhui HuangJournal of Computational Chemistry|March 1, 2023
EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological moleculesSiqin Cao, Michael L Kalin, Xuhui HuangThe Journal of Chemical Physics|November 4, 2025
A Python tutorial for 3DRISM solvation calculations of chemical and biological moleculesPeter C Swanson, Siqin Cao, Xuhui HuangNpj Drug Discovery|July 1, 2026
FeatureDock for protein-ligand docking guided by physicochemical feature-based local environment learning using transformerMingyi Xue, Bojun Liu, Siqin Cao, et al.The Journal of Chemical Physics|March 22, 2024
Tutorial on how to build non-Markovian dynamic models from molecular dynamics simulations for studying protein conformational changesYue Wu, Siqin Cao, Yunrui Qiu, et al.The Journal of Chemical Physics|October 3, 2023
Integrative generalized master equation: A method to study long-timescale biomolecular dynamics via the integrals of memory kernelsSiqin Cao, Yunrui Qiu, Michael L Kalin, et al.Journal of the American Chemical Society|April 27, 2023
Memory Unlocks the Future of Biomolecular Dynamics: Transformative Tools to Uncover Physical Insights Accurately and EfficientlyAnthony J Dominic, Siqin Cao, Andrés Montoya-Castillo, et al.Nature Computational Science|June 10, 2025
Memory kernel minimization-based neural networks for discovering slow collective variables of biomolecular dynamicsBojun Liu, Siqin Cao, Jordan G Boysen, et al.Journal of Chemical Theory and Computation|April 21, 2025
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular DynamicsSiqin Cao, Feliks Nüske, Bojun Liu, et al.Pageof 27