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The Journal of Physical Chemistry. B|February 24, 2006
Dynamics of water confined in the interdomain region of a multidomain proteinLan Hua, Xuhui Huang, Ruhong Zhou, et al.Journal of Computational Chemistry|June 12, 2012
Force field development for cofactors in the photosystem IILu Zhang, Daniel-Adriano Silva, Yijing Yan, 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.Bioessays : News and Reviews in Molecular, Cellular and Developmental Biology|November 10, 2020
Are endoplasmic reticulum subdomains shaped by asymmetric distribution of phospholipids? Evidence from a C. elegans model systemZhe Cao, Xiaowei Wang, Xuhui Huang, et al.Journal 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.Proceedings of the National Academy of Sciences of the United States of America|May 8, 2010
X-ray structure and mechanism of RNA polymerase II stalled at an antineoplastic monofunctional platinum-DNA adductDong Wang, Guangyu Zhu, Xuhui Huang, et al.Nature|September 2, 2005
Observation of a dewetting transition in the collapse of the melittin tetramerPu Liu, Xuhui Huang, Ruhong Zhou, et al.Physical Chemistry Chemical Physics : PCCP|June 18, 2016
Elucidation of the conformational dynamics of multi-body systems by construction of Markov state modelsLizhe Zhu, Fu Kit Sheong, Xiangze Zeng, et al.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.Physical Chemistry Chemical Physics : PCCP|February 27, 2018
Harnessing complexity in molecular self-assembly using computer simulationsXiangze Zeng, Lizhe Zhu, Xiaoyan Zheng, et al.Pageof 40