Zhaoxi Sun

19 papers Journal 19
YearRankTypeTitle / Venue / Authors
2026 J jnl
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.
J. Chem. Inf. Model.
Hugo MacDermott-Opeskin, Jenke Scheen, Cas Wognum, Joshua T. Horton, Devany West, Alexander Matthew Payne, Maria A. Castellanos, Sean Colby, Edward J. Griffen, David Cousins, Jessica Stacey, Lauren Reid, Jasmin Cara Aschenbrenner, Daren Fearon, Blake Balcomb, Peter Marples, Charles W. E. Tomlinson, Ryan Lithgo, Andre S. Godoy, Max Winokan, Haim Barr, Noa Lahav, Michael Lavi, Shirley Duberstein, Galit Cohen, Gwendolyn Fate, Bruce Lefker, Ralph Robinson, Tamas Szommer, Nick Lynch, David D. L. Minh, Van Ngoc Thuy La, Lulu Kang, Kate Huddleston, Ryan Renslow, Mallory Tollefson, W. Patrick Walters, Cynthia Xu, Jonny Hsu, Julien St-Laurent, Honore Etsmoberg, Lu Zhu, Andrew Quirke, Mohamed Iliyas Abdul Haleem, Irfan Alibay, Gunjan Baid, Benjamin Birnbaum, Kevin P. Bishop, Hugo-Javier Bohórquez, Ashmita Bose, C. J. Brown, Jackson W. Burns, Lianjin Cai, Ruel Cedeno, Stephane de Cesco, Vladimir I. Chupakhin, Finlay Clark, Daniel J. Cole, Carles Corbi-Verge, Muhammad Danial, Alec Davi, Wim Dehaen, Niklas Piet Doering, Alexis Dougha, Marie-Pierre Dréanic, Bryce Eakin, Anatol Ehrlich, Rokas Elijosius, Jozef Fülöp, Anthony Gitter, Kenneth Goossens, Yaowen Gu, Teresa Head-Gordon, Laurent Hoffer, Johan Hofmans, Ellena Jiang, Benjamin Kaminow, Sina Khosravi, Asma Feriel Khoualdi, Eelke B. Lenselink, Zhirong Liu, Yue Liu, Sijie Liu, Yizhou Ma, Patrick Maher, Imke Mayer, Oscar Mendez-Lucio, Antonia S. J. S. Mey, Julien Michel, Floriane Montanari, Taoyu Niu, Ryusei Ogino, Ashok Palaniappan, Xiaolin Pan, Auro Patnaik, Long-Hung Dinh Pham, Luis Pinto, Justin Purnomo, Alex Rich, Lars L. Schaaf, Christoph Schran, Rajeev Kumar Singh, Mounika Srilakshmi, Satya Pratik Srivastava, Kunyang Sun, Zhaoxi Sun, Valerij Talagayev, Balamurugan Thirukonda Subramanian Balakrishnan, Ida Titus, Alexandre Tkatchenko, Wojtek Treyde, Giovanni Tricarico, Austin Tripp, Nopsinth Vithayapalert, Yingze Wang, Azmine Toushik Wasi, Steffen Wedig, Gerhard Wolber, Bofei Xu, Weijun Zhou, Frank von Delft, Alpha Lee, Karla Kirkegaard, Peter Sjö, James S. Fraser, John D. Chodera
2025 J jnl
AIonopedia: an LLM agent orchestrating multimodal learning for ionic liquid discovery.
CoRR
Yuqi Yin, Yibo Fu, Siyuan Wang, Peng Sun, Hongyu Wang, Xiaohui Wang, Lei Zheng, Zhiyong Li, Zhirong Liu, Jianji Wang, Zhaoxi Sun
2025 J jnl
Robust Prediction of Protein-Ligand Binding Potency with Multi-modal Customized Gate Control.
J. Chem. Inf. Model.
Bofei Xu, Wenting Tang, Danial Muhammad, Yuqi Yin, Zhirong Liu, Zhaoxi Sun
2023 J jnl
Screening Power of End-Point Free-Energy Calculations in Cucurbituril Host-Guest Systems.
J. Chem. Inf. Model.
Xiao Liu, Lei Zheng, Chu Qin, Yang Li, John Z. H. Zhang, Zhaoxi Sun
2022 J jnl
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host-guest binding: I. Standard procedure.
J. Comput. Aided Mol. Des.
Xiao Liu, Lei Zheng, Chu Qin, John Z. H. Zhang, Zhaoxi Sun
2022 J jnl
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host-guest binding: II. regression and dielectric constant.
J. Comput. Aided Mol. Des.
Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Z. H. Zhang, Zhirong Liu, Zhaoxi Sun
2021 J jnl
A General Picture of Cucurbit[8]uril Host-Guest Binding.
J. Chem. Inf. Model.
Zhaoxi Sun, Zhe Huai, Qiao-Le He, Zhirong Liu
2021 J jnl
Binding Thermodynamics and Interaction Patterns of Inhibitor-Major Urinary Protein-I Binding from Extensive Free-Energy Calculations: Benchmarking AMBER Force Fields.
J. Chem. Inf. Model.
Zhe Huai, Zhaoxi Shen, Zhaoxi Sun
2021 J jnl
Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations.
J. Comput. Aided Mol. Des.
Zhe Huai, Huaiyu Yang, Zhaoxi Sun
2021 J jnl
Clustering-based convergence diagnostic for multi-modal identification in parameter estimation of chromatography model with parallel MCMC.
CoRR
Yue-Chao Zhu, Zhaoxi Sun, Qiao-Le He
2021 J jnl
SAMPL7 TrimerTrip host-guest binding affinities from extensive alchemical and end-point free energy calculations.
J. Comput. Aided Mol. Des.
Zhe Huai, Huaiyu Yang, Xiao Li, Zhaoxi Sun
2021 J jnl
SAMPL7 TrimerTrip host-guest binding poses and binding affinities from spherical-coordinates-biased simulations.
J. Comput. Aided Mol. Des.
Zhaoxi Sun
2020 J jnl
Model-based process design of a ternary protein separation using multi-step gradient ion-exchange SMB chromatography.
Comput. Chem. Eng.
Qiao-Le He, Eric von Lieres, Zhaoxi Sun, Liming Zhao
2020 J jnl
SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations.
J. Comput. Aided Mol. Des.
Zhaoxi Sun, Qiao-Le He, Xiao Li, Zhengdan Zhu
2019 J jnl
BAR-based optimum adaptive steered MD for configurational sampling.
J. Comput. Chem.
Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun
2019 J jnl
Determination of Base-Flipping Free-Energy Landscapes from Nonequilibrium Stratification.
J. Chem. Inf. Model.
Xiaohui Wang, Zhaoxi Sun
2019 J jnl
Model-based process design of a ternary protein separation using multi-step gradient ion-exchange SMB chromatography.
CoRR
Qiao-Le He, Zhaoxi Sun, Liming Zhao
2017 J jnl
Extensive Assessment of Various Computational Methods for Aspartate's p
J. Chem. Inf. Model.
Zhaoxi Sun, Xiaohui Wang, Jianing Song
2017 J jnl
Protein-Ligand Empirical Interaction Components for Virtual Screening.
J. Chem. Inf. Model.
Yuna Yan, Weijun Wang, Zhaoxi Sun, John Z. H. Zhang, Changge Ji